2-(5-ethylthiophene-2-carbonyl)benzoic acid

• ChemBase ID: 242029
• Molecular Formular: C14H12O3S
• Molecular Mass: 260.30828
• Monoisotopic Mass: 260.05071524
• SMILES: c1(C(=O)c2c(C(=O)O)cccc2)sc(cc1)CC
• Canonical SMILES: CCc1ccc(s1)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H12O3S/c1-2-9-7-8-12(18-9)13(15)10-5-3-4-6-11(10)14(16)17/h3-8H,2H2,1H3,(H,16,17)
• InChIKey: CRVNPJNPROPZAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethylthiophene-2-carbonyl)benzoic acid
• IUPAC Traditional name: 2-(5-ethylthiophene-2-carbonyl)benzoic acid
• Synonyms: 2-(5-ethylthiophene-2-carbonyl)benzoic acid

Database IDs

• MDL Number: MFCD05669514
• PubChem SID: 164297939
• PubChem CID: 5153038

CALCULATED PROPERTIES

• Acid pKa: 3.2813087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8929145
• LogD (pH = 7.4): 0.6634998
• Log P: 4.0934925
• Molar Refractivity: 70.3599 cm^3
• Polarizability: 26.58855 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.104

Product Information

• Purity: 95%