benzyl N-[4-(chlorosulfonyl)phenyl]carbamate

• ChemBase ID: 816251
• Molecular Formular: C14H12ClNO4S
• Molecular Mass: 325.76738
• Monoisotopic Mass: 325.01755655
• SMILES: N(C(=O)OCc1ccccc1)c1ccc(cc1)S(=O)(=O)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)Cl)OCc1ccccc1
• InChI: InChI=1S/C14H12ClNO4S/c15-21(18,19)13-8-6-12(7-9-13)16-14(17)20-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)
• InChIKey: PGFIBVUEGHLHLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[4-(chlorosulfonyl)phenyl]carbamate
• IUPAC Traditional name: benzyl N-[4-(chlorosulfonyl)phenyl]carbamate
• Synonyms: BENZYL [4-(CHLOROSULFONYL)PHENYL]CARBAMATE

Database IDs

• CAS Number: 54290-54-9

CALCULATED PROPERTIES

• Acid pKa: 12.523114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5010235
• LogD (pH = 7.4): 3.5010204
• Log P: 3.5010235
• Molar Refractivity: 81.3514 cm^3
• Polarizability: 31.570679 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%