benzyl N-[3-(chlorosulfonyl)propyl]carbamate

• ChemBase ID: 814268
• Molecular Formular: C11H14ClNO4S
• Molecular Mass: 291.75116
• Monoisotopic Mass: 291.03320661
• SMILES: N(C(=O)OCc1ccccc1)CCCS(=O)(=O)Cl
• Canonical SMILES: O=C(OCc1ccccc1)NCCCS(=O)(=O)Cl
• InChI: InChI=1S/C11H14ClNO4S/c12-18(15,16)8-4-7-13-11(14)17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)
• InChIKey: JXMZLYRHQPHROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196157-57-9

CALCULATED PROPERTIES

• Acid pKa: 14.181842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3827988
• LogD (pH = 7.4): 1.3827987
• Log P: 1.3827988
• Molar Refractivity: 68.7222 cm^3
• Polarizability: 27.606413 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%