3-chloro-6-(methylsulfamoyl)-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 279935
• Molecular Formular: C10H8ClNO4S2
• Molecular Mass: 305.75782
• Monoisotopic Mass: 304.95832742
• SMILES: c1(sc2c(c1Cl)ccc(S(=O)(=O)NC)c2)C(=O)O
• Canonical SMILES: CNS(=O)(=O)c1ccc2c(c1)sc(c2Cl)C(=O)O
• InChI: InChI=1S/C10H8ClNO4S2/c1-12-18(15,16)5-2-3-6-7(4-5)17-9(8(6)11)10(13)14/h2-4,12H,1H3,(H,13,14)
• InChIKey: QMIAPORYSJGFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(methylsulfamoyl)-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-(methylsulfamoyl)-1-benzothiophene-2-carboxylic acid
• Synonyms: 3-chloro-6-[(methylamino)sulfonyl]-1-benzothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD08445093
• PubChem SID: 164335845
• PubChem CID: 16228512

CALCULATED PROPERTIES

• Acid pKa: 3.209101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19570716
• LogD (pH = 7.4): -1.3717433
• Log P: 2.0730445
• Molar Refractivity: 68.2978 cm^3
• Polarizability: 28.017796 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.253

Product Information

• Purity: 95%