2-{[2-(propane-1-sulfonyl)phenyl]sulfanyl}propanoic acid

• ChemBase ID: 271727
• Molecular Formular: C12H16O4S2
• Molecular Mass: 288.38304
• Monoisotopic Mass: 288.04900099
• SMILES: S(=O)(=O)(c1c(SC(C(=O)O)C)cccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ccccc1SC(C(=O)O)C
• InChI: InChI=1S/C12H16O4S2/c1-3-8-18(15,16)11-7-5-4-6-10(11)17-9(2)12(13)14/h4-7,9H,3,8H2,1-2H3,(H,13,14)
• InChIKey: XZGAYAVXVPBEKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(propane-1-sulfonyl)phenyl]sulfanyl}propanoic acid
• IUPAC Traditional name: 2-{[2-(propane-1-sulfonyl)phenyl]sulfanyl}propanoic acid
• Synonyms: 2-{[2-(propane-1-sulfonyl)phenyl]sulfanyl}propanoic acid

Database IDs

• MDL Number: MFCD12070499
• PubChem SID: 164327637
• PubChem CID: 43453618

CALCULATED PROPERTIES

• Acid pKa: 3.42912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1490023
• LogD (pH = 7.4): -1.1866643
• Log P: 2.2087047
• Molar Refractivity: 72.7362 cm^3
• Polarizability: 29.117311 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.75

Product Information

• Purity: 95%