N-(4-chlorophenyl)-1,1-dioxo-2,5-dihydro-1λ6-thiophene-3-sulfonamide

• ChemBase ID: 235635
• Molecular Formular: C10H10ClNO4S2
• Molecular Mass: 307.7737
• Monoisotopic Mass: 306.97397749
• SMILES: S(=O)(=O)(C1=CCS(=O)(=O)C1)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NS(=O)(=O)C1=CCS(=O)(=O)C1
• InChI: InChI=1S/C10H10ClNO4S2/c11-8-1-3-9(4-2-8)12-18(15,16)10-5-6-17(13,14)7-10/h1-5,12H,6-7H2
• InChIKey: CQHAWPQTOUNQKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-1,1-dioxo-2,5-dihydro-1λ^6-thiophene-3-sulfonamide
• IUPAC Traditional name: N-(4-chlorophenyl)-1,1-dioxo-2,5-dihydro-1λ^6-thiophene-3-sulfonamide
• Synonyms: N-(4-chlorophenyl)-1,1-dioxo-2,5-dihydro-1$l^{6}-thiophene-3-sulfonamide

Database IDs

• MDL Number: MFCD08143359
• PubChem SID: 164291545
• PubChem CID: 7540570

CALCULATED PROPERTIES

• Acid pKa: 8.807579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08333633
• LogD (pH = 7.4): 0.06879075
• Log P: 0.08352581
• Molar Refractivity: 69.8514 cm^3
• Polarizability: 28.213522 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.431

Product Information

• Purity: 95%