2-(propane-2-sulfonyl)acetic acid

• ChemBase ID: 261521
• Molecular Formular: C5H10O4S
• Molecular Mass: 166.1955
• Monoisotopic Mass: 166.0299798
• SMILES: S(=O)(=O)(CC(=O)O)C(C)C
• Canonical SMILES: CC(S(=O)(=O)CC(=O)O)C
• InChI: InChI=1S/C5H10O4S/c1-4(2)10(8,9)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
• InChIKey: CSGYOTJDPQKSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 135242-40-9
• MDL Number: MFCD06208445
• PubChem SID: 164317431
• PubChem CID: 21501532

CALCULATED PROPERTIES

• Acid pKa: 3.4376526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.340186
• LogD (pH = 7.4): -3.6817455
• Log P: -0.28865936
• Molar Refractivity: 35.37 cm^3
• Polarizability: 14.796081 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.313

Product Information

• Purity: 95%