2,7-dimethyl-1-benzothiophene-3-sulfonamide

• ChemBase ID: 236935
• Molecular Formular: C10H11NO2S2
• Molecular Mass: 241.32984
• Monoisotopic Mass: 241.0231206
• SMILES: c1(S(=O)(=O)N)c2c(sc1C)c(ccc2)C
• Canonical SMILES: Cc1sc2c(c1S(=O)(=O)N)cccc2C
• InChI: InChI=1S/C10H11NO2S2/c1-6-4-3-5-8-9(6)14-7(2)10(8)15(11,12)13/h3-5H,1-2H3,(H2,11,12,13)
• InChIKey: SCDNNKCTHYKEGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyl-1-benzothiophene-3-sulfonamide
• IUPAC Traditional name: 2,7-dimethyl-1-benzothiophene-3-sulfonamide
• Synonyms: 2,7-dimethyl-1-benzothiophene-3-sulfonamide

Database IDs

• MDL Number: MFCD22196628
• PubChem SID: 164292845
• PubChem CID: 71755810

CALCULATED PROPERTIES

• Acid pKa: 9.767064
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6145627
• LogD (pH = 7.4): 2.612935
• Log P: 2.6145835
• Molar Refractivity: 61.6535 cm^3
• Polarizability: 25.316195 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.561

Product Information

• Purity: 95%