2-(3-methyl-1-benzothiophene-2-carbonyl)benzoic acid

• ChemBase ID: 83216
• Molecular Formular: C17H12O3S
• Molecular Mass: 296.34038
• Monoisotopic Mass: 296.05071524
• SMILES: s1c(c(c2c1cccc2)C)C(=O)c1ccccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1C(=O)c1sc2c(c1C)cccc2
• InChI: InChI=1S/C17H12O3S/c1-10-11-6-4-5-9-14(11)21-16(10)15(18)12-7-2-3-8-13(12)17(19)20/h2-9H,1H3,(H,19,20)
• InChIKey: VDVUQDXJGUWTNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1-benzothiophene-2-carbonyl)benzoic acid
• IUPAC Traditional name: 2-(3-methyl-1-benzothiophene-2-carbonyl)benzoic acid
• Synonyms: 2-[(3-methylbenzo[b]thiophen-2-yl)carbonyl]benzoic acid

Database IDs

• CAS Number: 175203-98-2
• MDL Number: MFCD00173843
• PubChem SID: 162070335
• PubChem CID: 2779879

CALCULATED PROPERTIES

• Acid pKa: 3.2690935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3999236
• LogD (pH = 7.4): 1.1796019
• Log P: 4.612067
• Molar Refractivity: 82.0551 cm^3
• Polarizability: 32.239597 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%