4-methyl-3-(piperidine-1-sulfonyl)benzene-1-sulfonyl chloride

• ChemBase ID: 279908
• Molecular Formular: C12H16ClNO4S2
• Molecular Mass: 337.84274
• Monoisotopic Mass: 337.02092768
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)Cl)ccc1C)N1CCCCC1
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)N1CCCCC1)S(=O)(=O)Cl
• InChI: InChI=1S/C12H16ClNO4S2/c1-10-5-6-11(19(13,15)16)9-12(10)20(17,18)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3
• InChIKey: SVHSWYSSFGPWDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(piperidine-1-sulfonyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methyl-3-(piperidine-1-sulfonyl)benzenesulfonyl chloride
• Synonyms: 4-methyl-3-(piperidin-1-ylsulfonyl)benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD08445054
• PubChem SID: 164335818
• PubChem CID: 16228475

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3367193
• LogD (pH = 7.4): 2.3367193
• Log P: 2.3367193
• Molar Refractivity: 79.3867 cm^3
• Polarizability: 31.992018 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.057

Product Information

• Purity: 95%