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

• ChemBase ID: 116343
• Molecular Formular: C10H12ClNO3S2
• Molecular Mass: 293.79018
• Monoisotopic Mass: 292.99471293
• SMILES: S(=O)(=O)(N1C(C(=O)Cl)CCCC1)c1sccc1
• Canonical SMILES: ClC(=O)C1CCCCN1S(=O)(=O)c1cccs1
• InChI: InChI=1S/C10H12ClNO3S2/c11-10(13)8-4-1-2-6-12(8)17(14,15)9-5-3-7-16-9/h3,5,7-8H,1-2,4,6H2
• InChIKey: YGXIEGGMJPGGPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743230
• PubChem SID: 162100984
• PubChem CID: 45496414

CALCULATED PROPERTIES

• Acid pKa: 18.725227
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.046702
• LogD (pH = 7.4): 2.046702
• Log P: 2.046702
• Molar Refractivity: 66.1054 cm^3
• Polarizability: 26.71639 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.665

Product Information

• Purity: 95+%