1-nitro-4-trifluoromethanesulfinylbenzene

• ChemBase ID: 100349
• Molecular Formular: C7H4F3NO3S
• Molecular Mass: 239.1717696
• Monoisotopic Mass: 238.98639865
• SMILES: S(=O)(c1ccc(cc1)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: FC(S(=O)c1ccc(cc1)[N+](=O)[O-])(F)F
• InChI: InChI=1S/C7H4F3NO3S/c8-7(9,10)15(14)6-3-1-5(2-4-6)11(12)13/h1-4H
• InChIKey: FEEZTKJJCSPLDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-trifluoromethanesulfinylbenzene
• IUPAC Traditional name: 1-nitro-4-trifluoromethanesulfinylbenzene
• Synonyms: 1-Nitro-4-[(trifluoromethyl)sulphinyl]benzene; 4-Nitrophenyl trifluoromethyl sulphoxide

Database IDs

• CAS Number: 394-60-5
• MDL Number: MFCD00656389
• PubChem SID: 162086381
• PubChem CID: 2777822

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7550552
• LogD (pH = 7.4): 2.7550552
• Log P: 2.7550552
• Molar Refractivity: 47.7399 cm^3
• Polarizability: 17.337698 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-60°C

Safety Information

• Storage Warning: Irritant