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
Canonical 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
590.1ºC at 760mmHg
Melting Point
>350ºC(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.
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].

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
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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