ethyl 1-(chlorosulfonyl)piperidine-2-carboxylate

• ChemBase ID: 256403
• Molecular Formular: C8H14ClNO4S
• Molecular Mass: 255.71906
• Monoisotopic Mass: 255.03320661
• SMILES: S(=O)(=O)(N1C(C(=O)OCC)CCCC1)Cl
• Canonical SMILES: CCOC(=O)C1CCCCN1S(=O)(=O)Cl
• InChI: InChI=1S/C8H14ClNO4S/c1-2-14-8(11)7-5-3-4-6-10(7)15(9,12)13/h7H,2-6H2,1H3
• InChIKey: LGLAGFGRWNMERP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(chlorosulfonyl)piperidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-(chlorosulfonyl)piperidine-2-carboxylate
• Synonyms: ethyl 1-(chlorosulfonyl)piperidine-2-carboxylate

Database IDs

• MDL Number: MFCD08443364
• PubChem SID: 164312313
• PubChem CID: 16770093

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8393282
• LogD (pH = 7.4): 0.8393282
• Log P: 0.8393282
• Molar Refractivity: 56.1609 cm^3
• Polarizability: 22.915983 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.37

Product Information

• Purity: 95%