benzyl N-[(benzenesulfonyl)(cyclohexyl)methyl]carbamate

• ChemBase ID: 43948
• Molecular Formular: C21H25NO4S
• Molecular Mass: 387.4925
• Monoisotopic Mass: 387.15042929
• SMILES: S(=O)(=O)(C(NC(=O)OCc1ccccc1)C1CCCCC1)c1ccccc1
• Canonical SMILES: O=C(NC(S(=O)(=O)c1ccccc1)C1CCCCC1)OCc1ccccc1
• InChI: InChI=1S/C21H25NO4S/c23-21(26-16-17-10-4-1-5-11-17)22-20(18-12-6-2-7-13-18)27(24,25)19-14-8-3-9-15-19/h1,3-5,8-11,14-15,18,20H,2,6-7,12-13,16H2,(H,22,23)
• InChIKey: QRMXSYCHKOEBFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(benzenesulfonyl)(cyclohexyl)methyl]carbamate
• IUPAC Traditional name: benzyl N-[(benzenesulfonyl)(cyclohexyl)methyl]carbamate
• Synonyms: benzyl N-[cyclohexyl(phenylsulfonyl)methyl]carbamate; Benzyl N-[cyclohexyl(phenylsulfonyl)methyl]-carbamate

Database IDs

• MDL Number: MFCD09972234
• PubChem SID: 162048711
• PubChem CID: 10971105

CALCULATED PROPERTIES

• Acid pKa: 12.81531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7326655
• LogD (pH = 7.4): 4.732664
• Log P: 4.7326655
• Molar Refractivity: 104.0736 cm^3
• Polarizability: 41.801235 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%