1-(thiophene-2-sulfonyl)piperidine-3-carbonyl chloride

• ChemBase ID: 116341
• Molecular Formular: C10H12ClNO3S2
• Molecular Mass: 293.79018
• Monoisotopic Mass: 292.99471293
• SMILES: S(=O)(=O)(N1CC(C(=O)Cl)CCC1)c1sccc1
• Canonical SMILES: ClC(=O)C1CCCN(C1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C10H12ClNO3S2/c11-10(13)8-3-1-5-12(7-8)17(14,15)9-4-2-6-16-9/h2,4,6,8H,1,3,5,7H2
• InChIKey: MNKMVTYIWZGYED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-sulfonyl)piperidine-3-carbonyl chloride
• IUPAC Traditional name: 1-(thiophene-2-sulfonyl)piperidine-3-carbonyl chloride
• Synonyms: 1-(2-Thienylsulfonyl)piperidine-3-carbonyl chloride

Database IDs

• MDL Number: MFCD09743228
• PubChem SID: 162100976
• PubChem CID: 24263538

CALCULATED PROPERTIES

• Acid pKa: 19.449894
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7354144
• LogD (pH = 7.4): 1.7354144
• Log P: 1.7354144
• Molar Refractivity: 66.3614 cm^3
• Polarizability: 26.715042 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.047

Product Information

• Purity: 95+%