2-(2-methylpropane-2-sulfonyl)acetic acid

• ChemBase ID: 245645
• Molecular Formular: C6H12O4S
• Molecular Mass: 180.22208
• Monoisotopic Mass: 180.04562986
• SMILES: S(=O)(=O)(CC(=O)O)C(C)(C)C
• Canonical SMILES: OC(=O)CS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C6H12O4S/c1-6(2,3)11(9,10)4-5(7)8/h4H2,1-3H3,(H,7,8)
• InChIKey: KFJMFIWWEMGNQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06208069
• PubChem SID: 164301555
• PubChem CID: 43444465

CALCULATED PROPERTIES

• Acid pKa: 3.5976546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7535136
• LogD (pH = 7.4): -3.19975
• Log P: 0.14410652
• Molar Refractivity: 39.9252 cm^3
• Polarizability: 16.60672 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.086

Product Information

• Purity: 95%