N-(4-hydroxycyclohexyl)methanesulfonamide

• ChemBase ID: 286021
• Molecular Formular: C7H15NO3S
• Molecular Mass: 193.2639
• Monoisotopic Mass: 193.07726435
• SMILES: S(=O)(=O)(NC1CCC(CC1)O)C
• Canonical SMILES: OC1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C7H15NO3S/c1-12(10,11)8-6-2-4-7(9)5-3-6/h6-9H,2-5H2,1H3
• InChIKey: YOGRIUMAMGIKTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxycyclohexyl)methanesulfonamide
• IUPAC Traditional name: N-(4-hydroxycyclohexyl)methanesulfonamide
• Synonyms: N-(4-hydroxycyclohexyl)methanesulfonamide

Database IDs

• MDL Number: MFCD12179278
• PubChem SID: 180671552
• PubChem CID: 43393108

CALCULATED PROPERTIES

• Acid pKa: 11.713799
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8990217
• LogD (pH = 7.4): -0.8990401
• Log P: -0.89902145
• Molar Refractivity: 45.6473 cm^3
• Polarizability: 18.904188 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.924

Product Information

• Purity: 95%