2-[(2-nitro-4-trifluoromethanesulfonylphenyl)sulfanyl]acetic acid

• ChemBase ID: 234026
• Molecular Formular: C9H6F3NO6S2
• Molecular Mass: 345.2722496
• Monoisotopic Mass: 344.95886358
• SMILES: S(=O)(=O)(C(F)(F)F)c1cc([N+](=O)[O-])c(SCC(=O)O)cc1
• Canonical SMILES: OC(=O)CSc1ccc(cc1[N+](=O)[O-])S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C9H6F3NO6S2/c10-9(11,12)21(18,19)5-1-2-7(20-4-8(14)15)6(3-5)13(16)17/h1-3H,4H2,(H,14,15)
• InChIKey: JXWRHPVHEVDAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02689727
• PubChem SID: 164289936
• PubChem CID: 1543502

CALCULATED PROPERTIES

• Acid pKa: 2.8213067
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.03449973
• LogD (pH = 7.4): -0.8355222
• Log P: 2.6568158
• Molar Refractivity: 66.2074 cm^3
• Polarizability: 25.384039 Å^3
• Polar Surface Area: 117.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.518

Product Information

• Purity: 95%