Benzenesulfonic acid

C₆H₆O₃SCAS 98-11-3158.17 g/mol

Open in Covalent MOL file

Sulfonic acid

Properties

Molecular formula: C₆H₆O₃S
Molar mass: 158.17 g/mol
Exact mass: 158.0038 Da
Melting point: 65 °C
Boiling point: 190 °C
Flash point: 113 °C
Water solubility: 930 g/L (20 °C)
logP: 0.93Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Danger

H290 May be corrosive to metals29.2% of notifiers
H302 Harmful if swallowed59.9% of notifiers
H314 Causes severe skin burns and eye damage76.8% of notifiers
H318 Causes serious eye damage19.1% of notifiers

Aggregated from 267 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P234, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P390, P405, P406, P501

Identifiers

CAS number

98-11-3

SMILES

O=S(=O)(O)c1ccccc1

InChIKey

SRSXLGNVWSONIS-UHFFFAOYSA-N

InChI

InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)

Weigh it out

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

Names and synonyms

10 names

Phenylsulfonic acid
Besylic acid
Benzenemonosulfonic acid
17-120A
Benzenesulfonic acid (surfactant)
BSA
Benzensulfonic acid
BW 70
Alkylbenzenesulfonate
1: PN: WO2020008043 SEQID: 105 claimed sequence

Work with Benzenesulfonic 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Amlodipine besylate111470-99-6Salt Sodium benzenesulfonate515-42-4Salt Bepotastine besilate190786-44-8Salt Atracurium besylate64228-81-5Salt Cisatracurium besylate96946-42-8Salt DS 5565 besylate1138245-21-2Salt 4-Formyl-1-methylpyridinium benzenesulphonate82228-89-5Salt R406841290-81-1Salt

Similar compounds

(1,1'-Biphenyl)-4-sulfonic acid2113-68-074 % similar (1,1'-Biphenyl)-4,4'-disulfonic acid5314-37-464 % similar 4-Pyridinesulphonic acid5402-20-058 % similar 4-Hydroxybenzenesulfonic acid98-67-958 % similar p-Toluenesulfonic acid104-15-456 % similar Sulfanilic acid121-57-356 % similar 4-Iodobenzenesulphonic acid13035-63-756 % similar 4-Fluorobenzenesulfonic acid368-88-756 % similar

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

Same formula

Methyl 3-hydroxythiophene-2-carboxylate5118-06-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia