2-[2-nitro-4-(trifluoromethyl)benzenesulfinyl]acetic acid

• ChemBase ID: 311780
• Molecular Formular: C9H6F3NO5S
• Molecular Mass: 297.2078496
• Monoisotopic Mass: 296.99187796
• SMILES: c1([N+](=O)[O-])c(S(=O)CC(=O)O)ccc(C(F)(F)F)c1
• Canonical SMILES: OC(=O)CS(=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C9H6F3NO5S/c10-9(11,12)5-1-2-7(6(3-5)13(16)17)19(18)4-8(14)15/h1-3H,4H2,(H,14,15)
• InChIKey: YRJUVGJXBGUUER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-nitro-4-(trifluoromethyl)benzenesulfinyl]acetic acid
• IUPAC Traditional name: [2-nitro-4-(trifluoromethyl)benzenesulfinyl]acetic acid
• Synonyms: {[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl}acetic acid

Database IDs

• CAS Number: 957372-02-0
• MDL Number: MFCD02975864

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9945759
• LogD (pH = 7.4): -2.014371
• Log P: 1.4590441
• Molar Refractivity: 58.715 cm^3
• Polarizability: 21.685442 Å^3
• Polar Surface Area: 97.51 Å^2