benzyl (2S)-2-[(chlorosulfonyl)methyl]pyrrolidine-1-carboxylate

• ChemBase ID: 814294
• Molecular Formular: C13H16ClNO4S
• Molecular Mass: 317.78844
• Monoisotopic Mass: 317.04885668
• SMILES: N1([C@@H](CCC1)CS(=O)(=O)Cl)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC[C@H]1CS(=O)(=O)Cl)OCc1ccccc1
• InChI: InChI=1S/C13H16ClNO4S/c14-20(17,18)10-12-7-4-8-15(12)13(16)19-9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2/t12-/m0/s1
• InChIKey: WFSXSKWRWQOOAY-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-[(chlorosulfonyl)methyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (2S)-2-[(chlorosulfonyl)methyl]pyrrolidine-1-carboxylate
• Synonyms: (S)-benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 212204-36-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0120797
• LogD (pH = 7.4): 2.0120797
• Log P: 2.0120797
• Molar Refractivity: 75.9647 cm^3
• Polarizability: 30.54738 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%