benzyl N-[1-(benzenesulfonyl)-2-methylpropyl]carbamate

• ChemBase ID: 43055
• Molecular Formular: C18H21NO4S
• Molecular Mass: 347.42864
• Monoisotopic Mass: 347.11912916
• SMILES: S(=O)(=O)(C(NC(=O)OCc1ccccc1)C(C)C)c1ccccc1
• Canonical SMILES: O=C(NC(S(=O)(=O)c1ccccc1)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C18H21NO4S/c1-14(2)17(24(21,22)16-11-7-4-8-12-16)19-18(20)23-13-15-9-5-3-6-10-15/h3-12,14,17H,13H2,1-2H3,(H,19,20)
• InChIKey: CYYGRFHGTQAQJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[1-(benzenesulfonyl)-2-methylpropyl]carbamate
• IUPAC Traditional name: benzyl N-[1-(benzenesulfonyl)-2-methylpropyl]carbamate
• Synonyms: benzyl N-[2-methyl-1-(phenylsulfonyl)propyl]carbamate; Benzyl N-[2-methyl-1-(phenylsulfonyl)propyl]-carbamate; Benzyl N-[2-methyl-1-(phenylsulphonyl)propyl]carbamate

Database IDs

• CAS Number: 439095-25-7
• MDL Number: MFCD03012203
• PubChem SID: 162047818
• PubChem CID: 3746367

CALCULATED PROPERTIES

• Acid pKa: 12.723123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8626854
• LogD (pH = 7.4): 3.8626835
• Log P: 3.8626854
• Molar Refractivity: 92.0728 cm^3
• Polarizability: 37.008217 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 101 °C; 100-101°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%