benzyl N-[2-(chlorosulfonyl)ethyl]carbamate

• ChemBase ID: 242274
• Molecular Formular: C10H12ClNO4S
• Molecular Mass: 277.72458
• Monoisotopic Mass: 277.01755655
• SMILES: S(=O)(=O)(CCNC(=O)OCc1ccccc1)Cl
• Canonical SMILES: O=C(NCCS(=O)(=O)Cl)OCc1ccccc1
• InChI: InChI=1S/C10H12ClNO4S/c11-17(14,15)7-6-12-10(13)16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
• InChIKey: CRVCWUXOKRGDGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[2-(chlorosulfonyl)ethyl]carbamate
• IUPAC Traditional name: benzyl N-[2-(chlorosulfonyl)ethyl]carbamate
• Synonyms: benzyl N-[2-(chlorosulfonyl)ethyl]carbamate; benzyl 2-(chlorosulfonyl)ethylcarbamate

Database IDs

• CAS Number: 52530-50-4
• MDL Number: MFCD11226121
• PubChem SID: 164298184
• PubChem CID: 13255033

CALCULATED PROPERTIES

• Acid pKa: 13.335106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.322839
• LogD (pH = 7.4): 1.3228385
• Log P: 1.322839
• Molar Refractivity: 63.8568 cm^3
• Polarizability: 25.784378 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 0.571

Product Information

• Purity: 95%; 98%