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

• ChemBase ID: 254602
• Molecular Formular: C11H14ClNO4S2
• Molecular Mass: 323.81616
• Monoisotopic Mass: 323.00527761
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(S(=O)(=O)Cl)cc1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)S(=O)(=O)Cl)N1CCCCC1
• InChI: InChI=1S/C11H14ClNO4S2/c12-18(14,15)10-4-6-11(7-5-10)19(16,17)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2
• InChIKey: JWZLPLIHIUJEDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidine-1-sulfonyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(piperidine-1-sulfonyl)benzenesulfonyl chloride
• Synonyms: 4-(piperidin-1-ylsulfonyl)benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD08444969
• PubChem SID: 164310512
• PubChem CID: 16228398

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8232979
• LogD (pH = 7.4): 1.8232979
• Log P: 1.8232979
• Molar Refractivity: 74.3455 cm^3
• Polarizability: 30.240408 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.558

Product Information

• Purity: 95%