2-[(2-oxopropyl)sulfanyl]ethane-1-sulfonic acid

• ChemBase ID: 2862
• Molecular Formular: C5H10O4S2
• Molecular Mass: 198.2605
• Monoisotopic Mass: 198.0020508
• SMILES: CC(=O)CSCCS(=O)(=O)O
• Canonical SMILES: CC(=O)CSCCS(=O)(=O)O
• InChI: InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)
• InChIKey: CRNXHFXAXBWIRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-oxopropyl)sulfanyl]ethane-1-sulfonic acid
• IUPAC Traditional name: 2-oxopropyl-CoM
• Synonyms: (2-[2-Ketopropylthio]Ethanesulfonate

Database IDs

• PubChem SID: 160966309; 46505444
• PubChem CID: 443231

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.0283748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8959086
• LogD (pH = 7.4): -2.8959386
• Log P: -0.51954025
• Molar Refractivity: 43.5645 cm^3
• Polarizability: 17.854551 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.39
• LOG S: -0.92
• Solubility (Water): 2.39e+01 g/l

DETAILS

DrugBank - DB03163

Drug information: experimental