tert-butyl 4-[(chlorosulfonyl)methyl]piperidine-1-carboxylate

• ChemBase ID: 813840
• Molecular Formular: C11H20ClNO4S
• Molecular Mass: 297.7988
• Monoisotopic Mass: 297.08015681
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)CS(=O)(=O)Cl
• Canonical SMILES: O=C(N1CCC(CC1)CS(=O)(=O)Cl)OC(C)(C)C
• InChI: InChI=1S/C11H20ClNO4S/c1-11(2,3)17-10(14)13-6-4-9(5-7-13)8-18(12,15)16/h9H,4-8H2,1-3H3
• InChIKey: AYOXDBOOFYZYJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(chlorosulfonyl)methyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(chlorosulfonyl)methyl]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 1196151-52-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.344764
• LogD (pH = 7.4): 1.344764
• Log P: 1.344764
• Molar Refractivity: 70.1965 cm^3
• Polarizability: 28.365088 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%