2-[(2-nitro-4-{[3-(trifluoromethyl)phenyl]sulfamoyl}phenyl)sulfanyl]acetic acid

• ChemBase ID: 235600
• Molecular Formular: C15H11F3N2O6S2
• Molecular Mass: 436.3828496
• Monoisotopic Mass: 436.00106274
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(SCC(=O)O)cc1)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)CSc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H11F3N2O6S2/c16-15(17,18)9-2-1-3-10(6-9)19-28(25,26)11-4-5-13(27-8-14(21)22)12(7-11)20(23)24/h1-7,19H,8H2,(H,21,22)
• InChIKey: CGJGMHPJCLONAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-nitro-4-{[3-(trifluoromethyl)phenyl]sulfamoyl}phenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2-nitro-4-{[3-(trifluoromethyl)phenyl]sulfamoyl}phenyl)sulfanyl]acetic acid
• Synonyms: {[2-nitro-4-({[3-(trifluoromethyl)phenyl]amino}sulfonyl)phenyl]thio}acetic acid

Database IDs

• MDL Number: MFCD06341677
• PubChem SID: 164291510
• PubChem CID: 3688950

CALCULATED PROPERTIES

• Acid pKa: 2.3898447
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.10000442
• LogD (pH = 7.4): -0.6335177
• Log P: 3.0736103
• Molar Refractivity: 95.1797 cm^3
• Polarizability: 35.797253 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.777

Product Information

• Purity: 95%