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

• ChemBase ID: 235323
• Molecular Formular: C8H15NO4S2
• Molecular Mass: 253.339
• Monoisotopic Mass: 253.04424997
• SMILES: S(=O)(=O)(C1=CCS(=O)(=O)C1)NCCCC
• Canonical SMILES: CCCCNS(=O)(=O)C1=CCS(=O)(=O)C1
• InChI: InChI=1S/C8H15NO4S2/c1-2-3-5-9-15(12,13)8-4-6-14(10,11)7-8/h4,9H,2-3,5-7H2,1H3
• InChIKey: WPSUTAMCCZTMSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196383
• PubChem SID: 164291233
• PubChem CID: 71755484

CALCULATED PROPERTIES

• Acid pKa: 10.050931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.85458916
• LogD (pH = 7.4): -0.8554384
• Log P: -0.8545783
• Molar Refractivity: 59.1426 cm^3
• Polarizability: 24.10016 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.561

Product Information

• Purity: 95%