2,4,7-trimethyl-1-benzothiophene-3-sulfonamide

• ChemBase ID: 236938
• Molecular Formular: C11H13NO2S2
• Molecular Mass: 255.35642
• Monoisotopic Mass: 255.03877066
• SMILES: c1(S(=O)(=O)N)c2c(sc1C)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1sc(c2S(=O)(=O)N)C)C
• InChI: InChI=1S/C11H13NO2S2/c1-6-4-5-7(2)10-9(6)11(8(3)15-10)16(12,13)14/h4-5H,1-3H3,(H2,12,13,14)
• InChIKey: ODSKOZROJNQYKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,7-trimethyl-1-benzothiophene-3-sulfonamide
• IUPAC Traditional name: 2,4,7-trimethyl-1-benzothiophene-3-sulfonamide
• Synonyms: 2,4,7-trimethyl-1-benzothiophene-3-sulfonamide

Database IDs

• MDL Number: MFCD22196631
• PubChem SID: 164292848
• PubChem CID: 71755813

CALCULATED PROPERTIES

• Acid pKa: 9.778959
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1279848
• LogD (pH = 7.4): 3.126401
• Log P: 3.128005
• Molar Refractivity: 66.6947 cm^3
• Polarizability: 27.075544 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.06

Product Information

• Purity: 95%