methyl 2-(2-methylpropane-2-sulfonyl)acetate

• ChemBase ID: 245398
• Molecular Formular: C7H14O4S
• Molecular Mass: 194.24866
• Monoisotopic Mass: 194.06127993
• SMILES: S(=O)(=O)(CC(=O)OC)C(C)(C)C
• Canonical SMILES: COC(=O)CS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C7H14O4S/c1-7(2,3)12(9,10)5-6(8)11-4/h5H2,1-4H3
• InChIKey: WCUZWGQTUBKTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-methylpropane-2-sulfonyl)acetate
• IUPAC Traditional name: methyl 2-(2-methylpropane-2-sulfonyl)acetate
• Synonyms: methyl 2-(2-methylpropane-2-sulfonyl)acetate

Database IDs

• MDL Number: MFCD12171519
• PubChem SID: 164301308
• PubChem CID: 43444477

CALCULATED PROPERTIES

• Acid pKa: 11.710663
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.29000032
• LogD (pH = 7.4): 0.28997937
• Log P: 0.2900006
• Molar Refractivity: 44.6943 cm^3
• Polarizability: 18.65941 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.164

Product Information

• Purity: 95%