2-(3-methylbutanesulfonyl)acetic acid

• ChemBase ID: 258516
• Molecular Formular: C7H14O4S
• Molecular Mass: 194.24866
• Monoisotopic Mass: 194.06127993
• SMILES: S(=O)(=O)(CC(=O)O)CCC(C)C
• Canonical SMILES: CC(CCS(=O)(=O)CC(=O)O)C
• InChI: InChI=1S/C7H14O4S/c1-6(2)3-4-12(10,11)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
• InChIKey: HKPJTUNPCMWAIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutanesulfonyl)acetic acid
• IUPAC Traditional name: (3-methylbutanesulfonyl)acetic acid
• Synonyms: 2-[(3-methylbutane)sulfonyl]acetic acid

Database IDs

• MDL Number: MFCD09932992
• PubChem SID: 164314426
• PubChem CID: 24694494

CALCULATED PROPERTIES

• Acid pKa: 3.7328527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3703791
• LogD (pH = 7.4): -2.895251
• Log P: 0.39668655
• Molar Refractivity: 44.7078 cm^3
• Polarizability: 18.422962 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 0.835

Product Information

• Purity: 95%