tert-butyl 4-(chlorosulfonyl)piperidine-1-carboxylate

• ChemBase ID: 68077
• Molecular Formular: C10H18ClNO4S
• Molecular Mass: 283.77222
• Monoisotopic Mass: 283.06450674
• SMILES: N1(CCC(CC1)S(=O)(=O)Cl)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)S(=O)(=O)Cl)OC(C)(C)C
• InChI: InChI=1S/C10H18ClNO4S/c1-10(2,3)16-9(13)12-6-4-8(5-7-12)17(11,14)15/h8H,4-7H2,1-3H3
• InChIKey: VJAHMDQRVLEOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(chlorosulfonyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(chlorosulfonyl)piperidine-1-carboxylate
• Synonyms: 1-Boc-4-Chlorosulfonylpiperidine; tert-butyl 4-(chlorosulfonyl)piperidine-1-carboxylate; 4-CHLOROSULFONYL-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 782501-25-1
• MDL Number: MFCD01861750
• PubChem SID: 162033809
• PubChem CID: 45789737

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0363524
• LogD (pH = 7.4): 1.0363524
• Log P: 1.0363524
• Molar Refractivity: 65.5023 cm^3
• Polarizability: 26.545443 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 0.212

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%