3-fluoro-4-(methanesulfonylmethyl)aniline

• ChemBase ID: 237987
• Molecular Formular: C8H10FNO2S
• Molecular Mass: 203.2339032
• Monoisotopic Mass: 203.04162779
• SMILES: S(=O)(=O)(Cc1c(cc(cc1)N)F)C
• Canonical SMILES: Nc1ccc(c(c1)F)CS(=O)(=O)C
• InChI: InChI=1S/C8H10FNO2S/c1-13(11,12)5-6-2-3-7(10)4-8(6)9/h2-4H,5,10H2,1H3
• InChIKey: CKUGWPPVJRPTLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(methanesulfonylmethyl)aniline
• IUPAC Traditional name: 3-fluoro-4-(methanesulfonylmethyl)aniline
• Synonyms: 3-fluoro-4-(methanesulfonylmethyl)aniline

Database IDs

• MDL Number: MFCD20411483
• PubChem SID: 164293897
• PubChem CID: 64768892

CALCULATED PROPERTIES

• Acid pKa: 17.980019
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.112001605
• LogD (pH = 7.4): -0.11055194
• Log P: -0.11053342
• Molar Refractivity: 49.9794 cm^3
• Polarizability: 19.06596 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): -0.534

Product Information

• Purity: 95%