tert-butyl N-[3-(chlorosulfonyl)propyl]carbamate

• ChemBase ID: 814269
• Molecular Formular: C8H16ClNO4S
• Molecular Mass: 257.73494
• Monoisotopic Mass: 257.04885668
• SMILES: N(C(=O)OC(C)(C)C)CCCS(=O)(=O)Cl
• Canonical SMILES: O=C(OC(C)(C)C)NCCCS(=O)(=O)Cl
• InChI: InChI=1S/C8H16ClNO4S/c1-8(2,3)14-7(11)10-5-4-6-15(9,12)13/h4-6H2,1-3H3,(H,10,11)
• InChIKey: OMSPDJMNLOWPPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(chlorosulfonyl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(chlorosulfonyl)propyl]carbamate
• Synonyms: tert-butyl 3-(chlorosulfonyl)propylcarbamate

Database IDs

• CAS Number: 1196153-59-9

CALCULATED PROPERTIES

• Acid pKa: 14.146254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7122853
• LogD (pH = 7.4): 0.7122852
• Log P: 0.7122853
• Molar Refractivity: 57.9152 cm^3
• Polarizability: 23.613358 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%