4-(piperidine-1-sulfonyl)benzoyl chloride

• ChemBase ID: 114626
• Molecular Formular: C12H14ClNO3S
• Molecular Mass: 287.76246
• Monoisotopic Mass: 287.03829199
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(C(=O)Cl)cc1
• Canonical SMILES: ClC(=O)c1ccc(cc1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C12H14ClNO3S/c13-12(15)10-4-6-11(7-5-10)18(16,17)14-8-2-1-3-9-14/h4-7H,1-3,8-9H2
• InChIKey: DTAXEYPEKABWAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidine-1-sulfonyl)benzoyl chloride
• IUPAC Traditional name: 4-(piperidine-1-sulfonyl)benzoyl chloride
• Synonyms: 4-(Piperidin-1-ylsulfonyl)benzoyl chloride

Database IDs

• MDL Number: MFCD06496324
• PubChem SID: 162100220
• PubChem CID: 4736796

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.0679073
• LogD (pH = 7.4): 2.0679073
• Log P: 2.0679073
• Molar Refractivity: 71.266 cm^3
• Polarizability: 27.898232 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Partition Coefficient: 2.203

Product Information

• Purity: 95+%