tert-butyl N-(benzylsulfamoyl)carbamate

• ChemBase ID: 43572
• Molecular Formular: C12H18N2O4S
• Molecular Mass: 286.34732
• Monoisotopic Mass: 286.09872807
• SMILES: S(=O)(=O)(NC(=O)OC(C)(C)C)NCc1ccccc1
• Canonical SMILES: O=C(NS(=O)(=O)NCc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O4S/c1-12(2,3)18-11(15)14-19(16,17)13-9-10-7-5-4-6-8-10/h4-8,13H,9H2,1-3H3,(H,14,15)
• InChIKey: LQYHTXUYYNNFPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(benzylsulfamoyl)carbamate
• IUPAC Traditional name: tert-butyl N-(benzylsulfamoyl)carbamate
• Synonyms: tert-Butyl 3-benzyl-2,2-dioxodiazathiane-1-carboxylate; 3-Benzyl-2,2-dioxodiazathiane, N1-BOC protected; tert-Butyl 3-benzyl-2,2-dioxo-2lambda~6~-diazathiane-1-carboxylate

Database IDs

• CAS Number: 147000-78-0
• MDL Number: MFCD09864818
• PubChem SID: 162048335
• PubChem CID: 17757567

CALCULATED PROPERTIES

• Acid pKa: 2.8391466
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6830488
• LogD (pH = 7.4): 0.6758104
• Log P: 1.6187043
• Molar Refractivity: 71.346 cm^3
• Polarizability: 29.020645 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108 °C; 106-108°C

Safety Information

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

Product Information

• Purity: >95%