tert-butyl N-methanesulfonylcarbamate

• ChemBase ID: 292250
• Molecular Formular: C6H13NO4S
• Molecular Mass: 195.23672
• Monoisotopic Mass: 195.0565289
• SMILES: CC(C)(C)OC(=O)NS(=O)(=O)C
• Canonical SMILES: O=C(OC(C)(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C6H13NO4S/c1-6(2,3)11-5(8)7-12(4,9)10/h1-4H3,(H,7,8)
• InChIKey: GAIZFMKSOHADOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-methanesulfonylcarbamate
• IUPAC Traditional name: tert-butyl N-methanesulfonylcarbamate
• Synonyms: tert-Butyl methylsulfonylcarbamate

Database IDs

• CAS Number: 147751-16-4
• MDL Number: MFCD13194912
• PubChem SID: 180677781
• PubChem CID: 10081367

CALCULATED PROPERTIES

• Acid pKa: 2.7591443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81026113
• LogD (pH = 7.4): -0.8162578
• Log P: 0.12660958
• Molar Refractivity: 43.062 cm^3
• Polarizability: 18.007809 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%