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

• ChemBase ID: 6621
• Molecular Formular: C9H6F3NO4S
• Molecular Mass: 281.2084496
• Monoisotopic Mass: 280.99696334
• SMILES: c1cc(cc(c1SCC(=O)O)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: OC(=O)CSc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C9H6F3NO4S/c10-9(11,12)5-1-2-7(18-4-8(14)15)6(3-5)13(16)17/h1-3H,4H2,(H,14,15)
• InChIKey: UKWVKDJZWQVZEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}acetic acid
• Synonyms: [2-Nitro-4-(trifluoromethyl)phenyl]-thioglycolic acid; 2-Nitro-4-(trifluoromethyl)phenylthioglycollic acid 98%

Database IDs

• CAS Number: 728-56-3
• MDL Number: MFCD00177986
• PubChem SID: 160969928
• PubChem CID: 699514

CALCULATED PROPERTIES

• Acid pKa: 3.0740328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19129121
• LogD (pH = 7.4): -0.8791705
• Log P: 2.5859451
• Molar Refractivity: 58.3475 cm^3
• Polarizability: 21.006668 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-158°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false