4-Sulfophthalic acid

C₈H₆O₇SCAS 89-08-7246.19 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfonic acid

Properties

Molecular formula: C₈H₆O₇S
Molar mass: 246.19 g/mol
Exact mass: 245.9834 Da
logP: 0.33Crippen estimate
Polar surface area: 129.0 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 3

Identifiers

CAS number

89-08-7

SMILES

O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O

InChIKey

WNKQDGLSQUASME-UHFFFAOYSA-N

InChI

InChI=1S/C8H6O7S/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

1,2-Benzenedicarboxylic acid, 4-sulfo-
Phthalic acid, 4-sulfo-
4-Sulfo-1,2-benzenedicarboxylic acid
NSC 100615
NSC 163994

Work with 4-Sulfophthalic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Sulfosalicylic acid97-05-274 % similar 5-Sulfoanthranilic acid3577-63-771 % similar 3-Amino-2-hydroxy-5-sulfobenzoic acid6201-86-155 % similar 4-Amino-2-sulfobenzoic acid527-76-454 % similar 3,3′,4,4′-Biphenyltetracarboxylic acid22803-05-053 % similar 2-Sulfobenzoic acid632-25-753 % similar Trimellitic acid528-44-952 % similar 2,6-Naphthalenedisulfonic acid581-75-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Sulfoisophthalic acid22326-31-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook