2-(ethanesulfonyl)-4-fluoroaniline

• ChemBase ID: 247305
• Molecular Formular: C8H10FNO2S
• Molecular Mass: 203.2339032
• Monoisotopic Mass: 203.04162779
• SMILES: S(=O)(=O)(c1cc(ccc1N)F)CC
• Canonical SMILES: CCS(=O)(=O)c1cc(F)ccc1N
• InChI: InChI=1S/C8H10FNO2S/c1-2-13(11,12)8-5-6(9)3-4-7(8)10/h3-5H,2,10H2,1H3
• InChIKey: AEEDBFJQZFTLCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)-4-fluoroaniline
• IUPAC Traditional name: 2-(ethanesulfonyl)-4-fluoroaniline
• Synonyms: 2-(ethanesulfonyl)-4-fluoroaniline

Database IDs

• MDL Number: MFCD16744415
• PubChem SID: 164303215
• PubChem CID: 62378248

CALCULATED PROPERTIES

• Acid pKa: 17.878288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6363219
• LogD (pH = 7.4): 0.63632745
• Log P: 0.6363275
• Molar Refractivity: 49.644 cm^3
• Polarizability: 19.036154 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 1.582

Product Information

• Purity: 95%