2-[(2-fluoro-6-nitrophenyl)sulfanyl]acetic acid

• ChemBase ID: 113062
• Molecular Formular: C8H6FNO4S
• Molecular Mass: 231.2009432
• Monoisotopic Mass: 231.0001569
• SMILES: [N+](=O)(c1c(SCC(=O)O)c(F)ccc1)[O-]
• Canonical SMILES: OC(=O)CSc1c(F)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H6FNO4S/c9-5-2-1-3-6(10(13)14)8(5)15-4-7(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: ONSYTFOJBCXYCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluoro-6-nitrophenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2-fluoro-6-nitrophenyl)sulfanyl]acetic acid
• Synonyms: 2-[(2-fluoro-6-nitrophenyl)sulfanyl]acetic acid

Database IDs

• CAS Number: 1247021-61-9
• PubChem SID: 162098294
• PubChem CID: 68757139

CALCULATED PROPERTIES

• Acid pKa: 2.7544556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8293986
• LogD (pH = 7.4): -1.6466463
• Log P: 1.8507985
• Molar Refractivity: 52.5902 cm^3
• Polarizability: 19.374163 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%