ethenesulfonic acid

• ChemBase ID: 3952
• Molecular Formular: C2H4O3S
• Molecular Mass: 108.11636
• Monoisotopic Mass: 107.98811499
• SMILES: OS(=O)(=O)C=C
• Canonical SMILES: C=CS(=O)(=O)O
• InChI: InChI=1S/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)
• InChIKey: NLVXSWCKKBEXTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethenesulfonic acid
• IUPAC Traditional name: vinylsulphonic acid
• Synonyms: Vinylsulphonic Acid

Database IDs

• PubChem SID: 160967387; 46507963
• PubChem CID: 62474

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.3254603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6044092
• LogD (pH = 7.4): -2.6044242
• Log P: -0.22802569
• Molar Refractivity: 20.6885 cm^3
• Polarizability: 8.950402 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.86
• LOG S: -0.73
• Solubility (Water): 2.02e+01 g/l

DETAILS

DrugBank - DB04359

Drug information: experimental