2-(propane-1-sulfonyl)acetic acid

• ChemBase ID: 262199
• Molecular Formular: C5H10O4S
• Molecular Mass: 166.1955
• Monoisotopic Mass: 166.0299798
• SMILES: S(=O)(=O)(CC(=O)O)CCC
• Canonical SMILES: CCCS(=O)(=O)CC(=O)O
• InChI: InChI=1S/C5H10O4S/c1-2-3-10(8,9)4-5(6)7/h2-4H2,1H3,(H,6,7)
• InChIKey: JYLZNLNPDIOMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propane-1-sulfonyl)acetic acid
• IUPAC Traditional name: (propane-1-sulfonyl)acetic acid
• Synonyms: 2-(propane-1-sulfonyl)acetic acid

Database IDs

• MDL Number: MFCD06208444
• PubChem SID: 164318109
• PubChem CID: 20296628

CALCULATED PROPERTIES

• Acid pKa: 3.4378035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3862832
• LogD (pH = 7.4): -3.7279468
• Log P: -0.3349012
• Molar Refractivity: 35.5582 cm^3
• Polarizability: 14.796081 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.093

Product Information

• Purity: 95%