tert-butyl 3-(chlorosulfonyl)pyrrolidine-1-carboxylate

• ChemBase ID: 804345
• Molecular Formular: C9H16ClNO4S
• Molecular Mass: 269.74564
• Monoisotopic Mass: 269.04885668
• SMILES: N1(CC(CC1)S(=O)(=O)Cl)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(C1)S(=O)(=O)Cl)OC(C)(C)C
• InChI: InChI=1S/C9H16ClNO4S/c1-9(2,3)15-8(12)11-5-4-7(6-11)16(10,13)14/h7H,4-6H2,1-3H3
• InChIKey: NTBNFZSSXSSJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(chlorosulfonyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(chlorosulfonyl)pyrrolidine-1-carboxylate
• Synonyms: 3-CHLOROSULFONYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 935845-20-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9763927
• LogD (pH = 7.4): 0.9763927
• Log P: 0.9763927
• Molar Refractivity: 60.6369 cm^3
• Polarizability: 24.728725 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%