tert-butyl N-[2-(chlorosulfonyl)ethyl]carbamate

• ChemBase ID: 806224
• Molecular Formular: C7H14ClNO4S
• Molecular Mass: 243.70836
• Monoisotopic Mass: 243.03320661
• SMILES: N(C(=O)OC(C)(C)C)CCS(=O)(=O)Cl
• Canonical SMILES: O=C(OC(C)(C)C)NCCS(=O)(=O)Cl
• InChI: InChI=1S/C7H14ClNO4S/c1-7(2,3)13-6(10)9-4-5-14(8,11)12/h4-5H2,1-3H3,(H,9,10)
• InChIKey: PCEAZBVTZGTIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(chlorosulfonyl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(chlorosulfonyl)ethyl]carbamate
• Synonyms: TERT-BUTYL 2-(CHLOROSULFONYL)ETHYLCARBAMATE

Database IDs

• CAS Number: 134019-73-1

CALCULATED PROPERTIES

• Acid pKa: 13.286692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6523255
• LogD (pH = 7.4): 0.65232503
• Log P: 0.6523255
• Molar Refractivity: 53.0498 cm^3
• Polarizability: 21.801008 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%