1-(thiophene-2-sulfonyl)piperidine-4-carbonyl chloride

• ChemBase ID: 116333
• Molecular Formular: C10H12ClNO3S2
• Molecular Mass: 293.79018
• Monoisotopic Mass: 292.99471293
• SMILES: S(=O)(=O)(c1sccc1)N1CCC(C(=O)Cl)CC1
• Canonical SMILES: ClC(=O)C1CCN(CC1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C10H12ClNO3S2/c11-10(13)8-3-5-12(6-4-8)17(14,15)9-2-1-7-16-9/h1-2,7-8H,3-6H2
• InChIKey: OOODIBXOAOHQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-sulfonyl)piperidine-4-carbonyl chloride
• IUPAC Traditional name: 1-(thiophene-2-sulfonyl)piperidine-4-carbonyl chloride
• Synonyms: 1-(2-Thienylsulfonyl)piperidine-4-carbonyl chloride

Database IDs

• MDL Number: MFCD09743221
• PubChem SID: 162100910
• PubChem CID: 24263580

CALCULATED PROPERTIES

• Acid pKa: 19.242168
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5795069
• LogD (pH = 7.4): 1.5795069
• Log P: 1.5795069
• Molar Refractivity: 66.5154 cm^3
• Polarizability: 26.714937 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+%