2-(ethanesulfonyl)-6-fluoroaniline

• ChemBase ID: 283880
• Molecular Formular: C8H10FNO2S
• Molecular Mass: 203.2339032
• Monoisotopic Mass: 203.04162779
• SMILES: S(=O)(=O)(c1c(c(F)ccc1)N)CC
• Canonical SMILES: CCS(=O)(=O)c1cccc(c1N)F
• InChI: InChI=1S/C8H10FNO2S/c1-2-13(11,12)7-5-3-4-6(9)8(7)10/h3-5H,2,10H2,1H3
• InChIKey: PUVINWCORIATQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)-6-fluoroaniline
• IUPAC Traditional name: 2-(ethanesulfonyl)-6-fluoroaniline
• Synonyms: 2-(ethanesulfonyl)-6-fluoroaniline

Database IDs

• MDL Number: MFCD12149449
• PubChem SID: 180669411
• PubChem CID: 54595779

CALCULATED PROPERTIES

• Acid pKa: 13.715437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6363275
• LogD (pH = 7.4): 0.6363273
• Log P: 0.6363275
• Molar Refractivity: 49.644 cm^3
• Polarizability: 19.037334 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.502

Product Information

• Purity: 95%