benzyl 3-(chlorosulfonyl)pyrrolidine-1-carboxylate

• ChemBase ID: 289861
• Molecular Formular: C12H14ClNO4S
• Molecular Mass: 303.76186
• Monoisotopic Mass: 303.03320661
• SMILES: O=C(N1CC(S(=O)(=O)Cl)CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(C1)S(=O)(=O)Cl)OCc1ccccc1
• InChI: InChI=1S/C12H14ClNO4S/c13-19(16,17)11-6-7-14(8-11)12(15)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2
• InChIKey: KGTKAEIBOSEJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-(chlorosulfonyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-(chlorosulfonyl)pyrrolidine-1-carboxylate
• Synonyms: Benzyl 3-(chlorosulfonyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1035173-74-0
• PubChem SID: 180675392
• PubChem CID: 53229936

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6469061
• LogD (pH = 7.4): 1.6469061
• Log P: 1.6469061
• Molar Refractivity: 71.4439 cm^3
• Polarizability: 28.722866 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%