ethyl 1-(chlorosulfonyl)piperidine-4-carboxylate

• ChemBase ID: 254860
• Molecular Formular: C8H14ClNO4S
• Molecular Mass: 255.71906
• Monoisotopic Mass: 255.03320661
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)CC1)Cl
• Canonical SMILES: CCOC(=O)C1CCN(CC1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H14ClNO4S/c1-2-14-8(11)7-3-5-10(6-4-7)15(9,12)13/h7H,2-6H2,1H3
• InChIKey: RBSATNAZLGTHIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(chlorosulfonyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(chlorosulfonyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(chlorosulfonyl)piperidine-4-carboxylate; ethyl 1-(chlorosulfonyl)-4-piperidinecarboxylate

Database IDs

• CAS Number: 765962-67-2
• MDL Number: MFCD08444759
• PubChem SID: 164310770
• PubChem CID: 16228198

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.37213314
• LogD (pH = 7.4): 0.37213314
• Log P: 0.37213314
• Molar Refractivity: 56.5709 cm^3
• Polarizability: 22.9158 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 0.348

Product Information

• Purity: 95%