6-[(trifluoromethyl)sulfanyl]-1H-indole-2-carboxylic acid

• ChemBase ID: 255673
• Molecular Formular: C10H6F3NO2S
• Molecular Mass: 261.2203496
• Monoisotopic Mass: 261.0071341
• SMILES: c1([nH]c2c(c1)ccc(c2)SC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)cc(cc2)SC(F)(F)F
• InChI: InChI=1S/C10H6F3NO2S/c11-10(12,13)17-6-2-1-5-3-8(9(15)16)14-7(5)4-6/h1-4,14H,(H,15,16)
• InChIKey: WBWMLHWEQBKCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(trifluoromethyl)sulfanyl]-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 6-[(trifluoromethyl)sulfanyl]-1H-indole-2-carboxylic acid
• Synonyms: 6-[(trifluoromethyl)thio]-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD08444904
• PubChem SID: 164311583
• PubChem CID: 16228334

CALCULATED PROPERTIES

• Acid pKa: 3.5975592
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7206066
• LogD (pH = 7.4): 0.2744436
• Log P: 3.618318
• Molar Refractivity: 57.2637 cm^3
• Polarizability: 22.095934 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 3.813

Product Information

• Purity: 95%