2,5,7-trimethyl-1-benzothiophene-3-sulfonamide

• ChemBase ID: 236937
• Molecular Formular: C11H13NO2S2
• Molecular Mass: 255.35642
• Monoisotopic Mass: 255.03877066
• SMILES: c1(S(=O)(=O)N)c2c(sc1C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(c(s2)C)S(=O)(=O)N
• InChI: InChI=1S/C11H13NO2S2/c1-6-4-7(2)10-9(5-6)11(8(3)15-10)16(12,13)14/h4-5H,1-3H3,(H2,12,13,14)
• InChIKey: DEQGVXDZGFVGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,7-trimethyl-1-benzothiophene-3-sulfonamide
• IUPAC Traditional name: 2,5,7-trimethyl-1-benzothiophene-3-sulfonamide
• Synonyms: 2,5,7-trimethyl-1-benzothiophene-3-sulfonamide

Database IDs

• MDL Number: MFCD22196630
• PubChem SID: 164292847
• PubChem CID: 71755812

CALCULATED PROPERTIES

• Acid pKa: 9.912822
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.12799
• LogD (pH = 7.4): 3.1268256
• Log P: 3.128005
• Molar Refractivity: 66.6947 cm^3
• Polarizability: 27.077421 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%