4-tert-butylpiperidine-1-sulfonyl chloride

• ChemBase ID: 244295
• Molecular Formular: C9H18ClNO2S
• Molecular Mass: 239.76272
• Monoisotopic Mass: 239.0746775
• SMILES: S(=O)(=O)(N1CCC(C(C)(C)C)CC1)Cl
• Canonical SMILES: CC(C1CCN(CC1)S(=O)(=O)Cl)(C)C
• InChI: InChI=1S/C9H18ClNO2S/c1-9(2,3)8-4-6-11(7-5-8)14(10,12)13/h8H,4-7H2,1-3H3
• InChIKey: YVFQNPFZUSXBEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylpiperidine-1-sulfonyl chloride
• IUPAC Traditional name: 4-tert-butylpiperidine-1-sulfonyl chloride
• Synonyms: 4-tert-butylpiperidine-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD16671558
• PubChem SID: 164300205
• PubChem CID: 62089689

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9653406
• LogD (pH = 7.4): 1.9653406
• Log P: 1.9653406
• Molar Refractivity: 58.9866 cm^3
• Polarizability: 23.83438 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.806

Product Information

• Purity: 95%