2-(2-methylpropanesulfonyl)acetic acid

• ChemBase ID: 258882
• Molecular Formular: C6H12O4S
• Molecular Mass: 180.22208
• Monoisotopic Mass: 180.04562986
• SMILES: S(=O)(=O)(CC(=O)O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CC(=O)O)C
• InChI: InChI=1S/C6H12O4S/c1-5(2)3-11(9,10)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• InChIKey: XLVRLFCPXRLYQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropanesulfonyl)acetic acid
• IUPAC Traditional name: (2-methylpropanesulfonyl)acetic acid
• Synonyms: 2-[(2-methylpropane)sulfonyl]acetic acid

Database IDs

• MDL Number: MFCD09935247
• PubChem SID: 164314792
• PubChem CID: 24696577

CALCULATED PROPERTIES

• Acid pKa: 3.5979576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8672562
• LogD (pH = 7.4): -3.3136795
• Log P: 0.030071612
• Molar Refractivity: 40.0298 cm^3
• Polarizability: 16.60672 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 0.306

Product Information

• Purity: 95%