2-{[2-(ethanesulfonyl)ethyl]sulfanyl}acetic acid

• ChemBase ID: 14054
• Molecular Formular: C6H12O4S2
• Molecular Mass: 212.28708
• Monoisotopic Mass: 212.01770086
• SMILES: S(=O)(=O)(CCSCC(=O)O)CC
• Canonical SMILES: CCS(=O)(=O)CCSCC(=O)O
• InChI: InChI=1S/C6H12O4S2/c1-2-12(9,10)4-3-11-5-6(7)8/h2-5H2,1H3,(H,7,8)
• InChIKey: PZRKCCZGRRTTIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(ethanesulfonyl)ethyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[2-(ethanesulfonyl)ethyl]sulfanyl}acetic acid
• Synonyms: (2-Ethanesulfonyl-ethylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD01439148
• PubChem SID: 160977361
• PubChem CID: 3124663

CALCULATED PROPERTIES

• Acid pKa: 3.7171054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4630475
• LogD (pH = 7.4): -3.9792676
• Log P: -0.6807668
• Molar Refractivity: 48.0601 cm^3
• Polarizability: 19.669836 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false