4-(piperidine-1-carbonyl)benzene-1-sulfonyl chloride

• ChemBase ID: 285428
• Molecular Formular: C12H14ClNO3S
• Molecular Mass: 287.76246
• Monoisotopic Mass: 287.03829199
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCCCC2)cc1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)Cl)N1CCCCC1
• InChI: InChI=1S/C12H14ClNO3S/c13-18(16,17)11-6-4-10(5-7-11)12(15)14-8-2-1-3-9-14/h4-7H,1-3,8-9H2
• InChIKey: HJYMYTAVLPDIBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidine-1-carbonyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(piperidine-1-carbonyl)benzenesulfonyl chloride
• Synonyms: 4-[(piperidin-1-yl)carbonyl]benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09810496
• PubChem SID: 180670959
• PubChem CID: 18072127

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0679069
• LogD (pH = 7.4): 2.0679073
• Log P: 2.0679073
• Molar Refractivity: 71.266 cm^3
• Polarizability: 27.73709 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): -0.172

Product Information

• Purity: 95%