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

• ChemBase ID: 275008
• Molecular Formular: C9H12ClNO4S3
• Molecular Mass: 329.84388
• Monoisotopic Mass: 328.96169855
• SMILES: S(=O)(=O)(c1sc(S(=O)(=O)Cl)cc1)N1CCCCC1
• Canonical SMILES: O=S(=O)(c1ccc(s1)S(=O)(=O)Cl)N1CCCCC1
• InChI: InChI=1S/C9H12ClNO4S3/c10-17(12,13)8-4-5-9(16-8)18(14,15)11-6-2-1-3-7-11/h4-5H,1-3,6-7H2
• InChIKey: DHXIPIYVQJKQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidine-1-sulfonyl)thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-(piperidine-1-sulfonyl)thiophene-2-sulfonyl chloride
• Synonyms: 5-(piperidine-1-sulfonyl)thiophene-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD18839054
• PubChem SID: 164330918
• PubChem CID: 54593466

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9357318
• LogD (pH = 7.4): 1.9357318
• Log P: 1.9357318
• Molar Refractivity: 69.7711 cm^3
• Polarizability: 29.089085 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.279

Product Information

• Purity: 95%