3-fluoro-2-(methanesulfonylmethyl)aniline

• ChemBase ID: 285325
• Molecular Formular: C8H10FNO2S
• Molecular Mass: 203.2339032
• Monoisotopic Mass: 203.04162779
• SMILES: S(=O)(=O)(Cc1c(N)cccc1F)C
• Canonical SMILES: Nc1cccc(c1CS(=O)(=O)C)F
• InChI: InChI=1S/C8H10FNO2S/c1-13(11,12)5-6-7(9)3-2-4-8(6)10/h2-4H,5,10H2,1H3
• InChIKey: OKETVCKJAAJWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-(methanesulfonylmethyl)aniline
• IUPAC Traditional name: 3-fluoro-2-(methanesulfonylmethyl)aniline
• Synonyms: 3-fluoro-2-(methanesulfonylmethyl)aniline

Database IDs

• MDL Number: MFCD18332527
• PubChem SID: 180670856
• PubChem CID: 56828204

CALCULATED PROPERTIES

• Acid pKa: 17.360037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11080059
• LogD (pH = 7.4): -0.11053679
• Log P: -0.11053342
• Molar Refractivity: 49.9794 cm^3
• Polarizability: 19.066244 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.584

Product Information

• Purity: 95%