chempirical

2-Sulfobenzoic acid

C7H6O5SCAS 632-25-7202.18 g/mol

Open in Covalent MOL file
OHOSOOOH
Carboxylic acidSulfonic acid

Properties

Molecular formula
C7H6O5S
Molar mass
202.18 g/mol
Exact mass
201.9936 Da
Melting point
141 °C
logP
0.63Crippen estimate
Polar surface area
91.7 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2

Identifiers

CAS number
632-25-7
SMILES
O=C(O)c1ccccc1S(=O)(=O)O
InChIKey
ZMPRRFPMMJQXPP-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O5S/c8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)

Weigh it out

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

Names and synonyms

5 names
  • Benzoic acid, 2-sulfo-
  • Benzoic acid, o-sulfo-
  • o-Sulfobenzoic acid
  • o-Carboxybenzenesulfonic acid
  • 2-Carboxybenzenesulfonic acid

Work with 2-Sulfobenzoic 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

Ammonium o-carboxybenzenesulfonate6939-89-590 % similar 4-Amino-2-sulfobenzoic acid527-76-459 % similar Phthalic acid88-99-357 % similar 9,10-Dihydro-9,10-dioxo-1-anthracenesulfonic acid82-49-554 % similar 4-Sulfophthalic acid89-08-753 % similar Ammonium phthalate523-24-052 % similar 5-Sulfosalicylic acid97-05-249 % similar 2-Amino-4-sulfobenzoic acid98-43-149 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook