5-(phenylsulfanyl)thiophene-2-sulfonamide

• ChemBase ID: 82607
• Molecular Formular: C10H9NO2S3
• Molecular Mass: 271.37896
• Monoisotopic Mass: 270.97954153
• SMILES: S(=O)(=O)(c1ccc(s1)Sc1ccccc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(s1)Sc1ccccc1
• InChI: InChI=1S/C10H9NO2S3/c11-16(12,13)10-7-6-9(15-10)14-8-4-2-1-3-5-8/h1-7H,(H2,11,12,13)
• InChIKey: BVPMOQRPWXKBNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(phenylsulfanyl)thiophene-2-sulfonamide
• IUPAC Traditional name: 5-(phenylsulfanyl)thiophene-2-sulfonamide
• Synonyms: 5-(Phenylthio)thiophene-2-sulphonamide; 5-(phenylthio)thiophene-2-sulfonamide

Database IDs

• CAS Number: 63031-79-8
• MDL Number: MFCD00085155
• PubChem SID: 162069726
• PubChem CID: 2778824

CALCULATED PROPERTIES

• Acid pKa: 8.797037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.880266
• LogD (pH = 7.4): 2.8653724
• Log P: 2.88046
• Molar Refractivity: 66.3256 cm^3
• Polarizability: 26.959232 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%