benzyl N-[(benzenesulfonyl)(3-chlorophenyl)methyl]carbamate

• ChemBase ID: 44582
• Molecular Formular: C21H18ClNO4S
• Molecular Mass: 415.88992
• Monoisotopic Mass: 415.06450674
• SMILES: S(=O)(=O)(C(NC(=O)OCc1ccccc1)c1cc(Cl)ccc1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)C(S(=O)(=O)c1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C21H18ClNO4S/c22-18-11-7-10-17(14-18)20(28(25,26)19-12-5-2-6-13-19)23-21(24)27-15-16-8-3-1-4-9-16/h1-14,20H,15H2,(H,23,24)
• InChIKey: QZAUJXSQDZWJSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(benzenesulfonyl)(3-chlorophenyl)methyl]carbamate
• IUPAC Traditional name: benzyl N-[(benzenesulfonyl)(3-chlorophenyl)methyl]carbamate
• Synonyms: Benzyl N-[(3-chlorophenyl)(phenylsulfonyl)methyl]-carbamate; benzyl N-[(3-chlorophenyl)(phenylsulfonyl)methyl]carbamate

Database IDs

• MDL Number: MFCD09972242
• PubChem SID: 162049345
• PubChem CID: 43811208

CALCULATED PROPERTIES

• Acid pKa: 11.926433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0612507
• LogD (pH = 7.4): 5.0612392
• Log P: 5.0612507
• Molar Refractivity: 107.6908 cm^3
• Polarizability: 42.943275 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 159 - 161 °C; 159-161°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%