4-methylcyclohexane-1-sulfonamide

• ChemBase ID: 282577
• Molecular Formular: C7H15NO2S
• Molecular Mass: 177.2645
• Monoisotopic Mass: 177.08234973
• SMILES: S(=O)(=O)(C1CCC(CC1)C)N
• Canonical SMILES: CC1CCC(CC1)S(=O)(=O)N
• InChI: InChI=1S/C7H15NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h6-7H,2-5H2,1H3,(H2,8,9,10)
• InChIKey: GWRYNBJTZAHSDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylcyclohexane-1-sulfonamide
• IUPAC Traditional name: 4-methylcyclohexane-1-sulfonamide
• Synonyms: 4-methylcyclohexane-1-sulfonamide

Database IDs

• MDL Number: MFCD16671950
• PubChem SID: 180668108
• PubChem CID: 50987784

CALCULATED PROPERTIES

• Acid pKa: 11.336317
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.85541797
• LogD (pH = 7.4): 0.855374
• Log P: 0.85541856
• Molar Refractivity: 43.8773 cm^3
• Polarizability: 18.235266 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.056

Product Information

• Purity: 95%