3-fluoro-4-methanesulfinylaniline

• ChemBase ID: 283061
• Molecular Formular: C7H8FNOS
• Molecular Mass: 173.2079232
• Monoisotopic Mass: 173.0310631
• SMILES: c1(c(cc(cc1)N)F)S(=O)C
• Canonical SMILES: Nc1ccc(c(c1)F)S(=O)C
• InChI: InChI=1S/C7H8FNOS/c1-11(10)7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
• InChIKey: ZKRMITDYKJNEHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methanesulfinylaniline
• IUPAC Traditional name: 3-fluoro-4-methanesulfinylaniline
• Synonyms: 3-fluoro-4-methanesulfinylaniline

Database IDs

• MDL Number: MFCD20258887
• PubChem SID: 180668592
• PubChem CID: 54595599

CALCULATED PROPERTIES

• Acid pKa: 19.269733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.020249119
• LogD (pH = 7.4): 0.020434078
• Log P: 0.020436436
• Molar Refractivity: 45.3364 cm^3
• Polarizability: 16.61037 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.257

Product Information

• Purity: 95%