N-benzyl-1,1-dioxo-2,5-dihydro-1λ6-thiophene-3-sulfonamide

• ChemBase ID: 235325
• Molecular Formular: C11H13NO4S2
• Molecular Mass: 287.35522
• Monoisotopic Mass: 287.0285999
• SMILES: S(=O)(=O)(C1=CCS(=O)(=O)C1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(C1=CCS(=O)(=O)C1)NCc1ccccc1
• InChI: InChI=1S/C11H13NO4S2/c13-17(14)7-6-11(9-17)18(15,16)12-8-10-4-2-1-3-5-10/h1-6,12H,7-9H2
• InChIKey: PPMQGLBUACLMEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00692994
• PubChem SID: 164291235
• PubChem CID: 56693020

CALCULATED PROPERTIES

• Acid pKa: 9.78595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45402414
• LogD (pH = 7.4): -0.45558438
• Log P: -0.4540042
• Molar Refractivity: 69.8816 cm^3
• Polarizability: 28.113308 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.438

Product Information

• Purity: 95%