2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}benzoic acid

• ChemBase ID: 228396
• Molecular Formular: C14H8F3NO4S
• Molecular Mass: 343.2778296
• Monoisotopic Mass: 343.0126134
• SMILES: c1([N+](=O)[O-])c(Sc2c(C(=O)O)cccc2)ccc(C(F)(F)F)c1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Sc1ccccc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C14H8F3NO4S/c15-14(16,17)8-5-6-12(10(7-8)18(21)22)23-11-4-2-1-3-9(11)13(19)20/h1-7H,(H,19,20)
• InChIKey: MXLQVAQMSZOUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}benzoic acid
• Synonyms: 2-(2-Nitro-4-trifluoromethyl-phenylsulfanyl)-benzoic acid

Database IDs

• CAS Number: 1545-75-1
• MDL Number: MFCD00142741
• PubChem SID: 164284306
• PubChem CID: 2225590

CALCULATED PROPERTIES

• Acid pKa: 3.3063009
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.460537
• LogD (pH = 7.4): 1.2126521
• Log P: 4.6374106
• Molar Refractivity: 79.2967 cm^3
• Polarizability: 28.466246 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.311

Product Information

• Purity: 95%