4,4-Sulfonyldibenzoic acid
Product Information
Molecular Formula
C14H10O6S
Molecular Weight
306.29
Description
4,4-Sulfonyldibenzoic acid inhibits a unique class of enzymes involved in inflammation and a range of diseases.
Synonyms
Diphenyl sulfone 4,4-dicarboxylic acid
IUPAC Name
4-(4-carboxyphenyl)sulfonylbenzoic acid
SMILES
C1=CC(=CC=C1C(=O)O)S(=O)(=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H10O6S/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChI Key
SQJQLYOMPSJVQS-UHFFFAOYSA-N
Boiling Point
590.1°C at 760mmHg
Melting Point
>350°C(lit.)
Purity
95%
Density
1.509g/cm3
Appearance
White to Almost white powder to crystal
Safety Information
Hazards
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:
IF ON SKIN:
Wash with plenty of soap and water.
P332+P313:
If skin irritation occurs:
Get medical advice/attention.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P362+P364:
Take off contaminated clothing. [As modified by IV ATP].
And wash it before reuse. [Added by IV ATP].
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:
IF ON SKIN:
Wash with plenty of soap and water.
P332+P313:
If skin irritation occurs:
Get medical advice/attention.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P362+P364:
Take off contaminated clothing. [As modified by IV ATP].
And wash it before reuse. [Added by IV ATP].
Computed Properties
XLogP3
1.8
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
4
Exact Mass
306.01980921 g/mol
Monoisotopic Mass
306.01980921 g/mol
Topological Polar Surface Area
117Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
450
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| CN-114058008-A | Process for preparing semi-aromatic polyamides end-capped with monocarboxylic acids, semi-aromatic polyamides and molding compositions | 2021-12-13 |
| CN-114058009-A | Process for preparing semi-aromatic polyamides with reduced loss of diamine monomer, semi-aromatic polyamides and molding compositions | 2021-12-13 |
| CN-114058010-A | Process for preparing low-energy semiaromatic polyamides, semiaromatic polyamides and moulding compositions | 2021-12-13 |
| CN-114133559-A | Process for preparing semiaromatic polyamides with reduced salt formation cycle, semiaromatic polyamides and moulding compositions | 2021-12-13 |
| CN-114002260-A | DPC ceramic copper-plated substrate binding force detection method | 2021-11-04 |
| CN-113817158-A | Preparation method of high-temperature-resistant nylon resin | 2021-10-26 |
| CN-113388104-A | Triarylamine polyamide containing fluorenyl directly bonded with triphenylamine, and preparation method and application thereof | 2021-07-02 |
| CN-113185688-A | Copolyamide and preparation method thereof | 2021-03-31 |
| CN-112877015-A | Fireproof flame-retardant coiled material | 2021-01-20 |
| CN-112724418-A | Preparation method and application of calcium-based metal organic framework material | 2021-01-18 |
Literatures
| PMID | Publication Date | Title | Journal |
|---|---|---|---|
| 22219990 | 2011-11-01 | Ethane-1,2-diaminium 4,4'-sulfonyl-dibenzoate | Acta crystallographica. Section E, Structure reports online |
| 21754612 | 2011-06-01 | catena-Poly[[(2,2'-bipyridine)-manganese(II)]-μ(3)-4,4'-sulfonyl-dibenzoato] | Acta crystallographica. Section E, Structure reports online |
| 21588837 | 2010-10-13 | catena-Poly[[diaqua-cadmium(II)]-μ-4,4'-sulfonyl-dibenzoato-κO:O] | Acta crystallographica. Section E, Structure reports online |
| 19565088 | 2009-07-21 | Interplay of coordinative and supramolecular interactions in formation of a series of metal-organic complexes bearing diverse dimensionalities | Dalton transactions (Cambridge, England : 2003) |
| 19419876 | 2009-06-01 | A library of novel allosteric inhibitors against fructose 1,6-bisphosphatase | Bioorganic & medicinal chemistry |
| 17551187 | 2007-06-01 | catena-Poly[[diaquazinc(II)]-micro-4,4'-sulfonyldibenzoato-kappa2O:O'] | Acta crystallographica. Section C, Crystal structure communications |
| 17447758 | 2007-05-14 | Exceptional self-penetrating networks containing unprecedented quintuple-stranded molecular braid, 9-fold meso helices, and 17-fold interwoven helices | Inorganic chemistry |
| 17311370 | 2007-03-22 | Use of simple docking methods to screen a virtual library for heteroactivators of cytochrome P450 2C9 | Journal of medicinal chemistry |
