2-(cyclohexanesulfonyl)-3-methylbutanoic acid

• ChemBase ID: 269149
• Molecular Formular: C11H20O4S
• Molecular Mass: 248.3391
• Monoisotopic Mass: 248.10823012
• SMILES: S(=O)(=O)(C(C(=O)O)C(C)C)C1CCCCC1
• Canonical SMILES: CC(C(S(=O)(=O)C1CCCCC1)C(=O)O)C
• InChI: InChI=1S/C11H20O4S/c1-8(2)10(11(12)13)16(14,15)9-6-4-3-5-7-9/h8-10H,3-7H2,1-2H3,(H,12,13)
• InChIKey: RZCUHVRKXPGBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexanesulfonyl)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(cyclohexanesulfonyl)-3-methylbutanoic acid
• Synonyms: 2-(cyclohexanesulfonyl)-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD12801104
• PubChem SID: 164325059
• PubChem CID: 50986530

CALCULATED PROPERTIES

• Acid pKa: 3.9151473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6023889
• LogD (pH = 7.4): -1.012212
• Log P: 2.1934876
• Molar Refractivity: 60.7063 cm^3
• Polarizability: 25.011072 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.117

Product Information

• Purity: 95%