Dimethyl 5-sulfoisophthalate sodium salt
Product Information
Molecular Formula
C10H9NaO7S
Molecular Weight
296.23
Description
Dimethyl 5-sulfoisophthalate sodium salt (CAS# 3965-55-7) is a useful research chemical.
Synonyms
sodium;3,5-bis(methoxycarbonyl)benzenesulfonate
IUPAC Name
sodium;3,5-bis(methoxycarbonyl)benzenesulfonate
SMILES
COC(=O)C1=CC(=CC(=C1)S(=O)(=O)[O-])C(=O)OC.[Na+]
InChI
InChI=1S/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1
InChI Key
LLHSEQCZSNZLRI-UHFFFAOYSA-M
Purity
> 98.0 % (T) (HPLC)
Density
1.458 g/cm3
Appearance
White to almost white powder to crystal
LogP
1.24470
Safety Information
Hazards
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362
Signal Word
Warning
Computed Properties
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
5
Exact Mass
295.99666808 g/mol
Monoisotopic Mass
295.99666808 g/mol
Topological Polar Surface Area
118Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
404
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
2
Compound Is Canonicalized
Yes
