tert-butyl N-[(benzenesulfonyl)(phenyl)methyl]carbamate

• ChemBase ID: 141278
• Molecular Formular: C18H21NO4S
• Molecular Mass: 347.42864
• Monoisotopic Mass: 347.11912916
• SMILES: CC(C)(C)OC(=O)NC(c1ccccc1)S(=O)(=O)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(S(=O)(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H21NO4S/c1-18(2,3)23-17(20)19-16(14-10-6-4-7-11-14)24(21,22)15-12-8-5-9-13-15/h4-13,16H,1-3H3,(H,19,20)
• InChIKey: OUHZVJQYJUWAIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(benzenesulfonyl)(phenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(benzenesulfonyl)(phenyl)methyl]carbamate
• Synonyms: N-Boc-α-(phenylsulfonyl)benzylamine; (Benzenesulfonylphenylmethyl)carbamic acid tert-butyl ester; (苯磺酰基苯基甲基)氨基甲酸叔丁酯; N-Boc-α-(苯磺酰)苄胺

Database IDs

• MDL Number: MFCD08457651
• PubChem SID: 24884925; 162235512
• PubChem CID: 9997832

CALCULATED PROPERTIES

• Acid pKa: 12.600112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7866926
• LogD (pH = 7.4): 3.7866902
• Log P: 3.7866926
• Molar Refractivity: 92.079 cm^3
• Polarizability: 37.006664 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 °C (dec.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C18H21NO4S

DETAILS

Sigma Aldrich - 667595

Packaging
5 g in glass bottle