methyl 1-(chlorosulfonyl)piperidine-4-carboxylate

• ChemBase ID: 256558
• Molecular Formular: C7H12ClNO4S
• Molecular Mass: 241.69248
• Monoisotopic Mass: 241.01755655
• SMILES: S(=O)(=O)(N1CCC(C(=O)OC)CC1)Cl
• Canonical SMILES: COC(=O)C1CCN(CC1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H12ClNO4S/c1-13-7(10)6-2-4-9(5-3-6)14(8,11)12/h6H,2-5H2,1H3
• InChIKey: VKNAOSFWHPEUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(chlorosulfonyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(chlorosulfonyl)piperidine-4-carboxylate
• Synonyms: methyl 1-(chlorosulfonyl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD08444928
• PubChem SID: 164312468
• PubChem CID: 16228361

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.015325174
• LogD (pH = 7.4): 0.015325174
• Log P: 0.015325174
• Molar Refractivity: 51.8223 cm^3
• Polarizability: 21.106907 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): -0.181

Product Information

• Purity: 95%