4-[2-nitro-4-(trifluoromethyl)benzenesulfonyl]aniline

• ChemBase ID: 100828
• Molecular Formular: C13H9F3N2O4S
• Molecular Mass: 346.2817696
• Monoisotopic Mass: 346.02351244
• SMILES: [N+](=O)(c1c(ccc(c1)C(F)(F)F)S(=O)(=O)c1ccc(cc1)N)[O-]
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C13H9F3N2O4S/c14-13(15,16)8-1-6-12(11(7-8)18(19)20)23(21,22)10-4-2-9(17)3-5-10/h1-7H,17H2
• InChIKey: DQSVTDOXIDONMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-nitro-4-(trifluoromethyl)benzenesulfonyl]aniline
• IUPAC Traditional name: 4-[2-nitro-4-(trifluoromethyl)benzenesulfonyl]aniline
• Synonyms: 4-Amino-2'-nitro-4'-(trifluoromethyl)diphenyl sulphone

Database IDs

• MDL Number: MFCD08458157
• PubChem SID: 162087938
• PubChem CID: 26986286

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9169064
• LogD (pH = 7.4): 2.9169862
• Log P: 2.9169872
• Molar Refractivity: 77.589 cm^3
• Polarizability: 28.71579 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive