N-ethyl-3-fluorobenzene-1-sulfonamide

• ChemBase ID: 244842
• Molecular Formular: C8H10FNO2S
• Molecular Mass: 203.2339032
• Monoisotopic Mass: 203.04162779
• SMILES: S(=O)(=O)(c1cc(F)ccc1)NCC
• Canonical SMILES: CCNS(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C8H10FNO2S/c1-2-10-13(11,12)8-5-3-4-7(9)6-8/h3-6,10H,2H2,1H3
• InChIKey: ACWVKIUBBLNBHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: N-ethyl-3-fluorobenzenesulfonamide
• Synonyms: N-ethyl-3-fluorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD06680332
• PubChem SID: 164300752
• PubChem CID: 4784909

CALCULATED PROPERTIES

• Acid pKa: 9.356787
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.302409
• LogD (pH = 7.4): 1.2982383
• Log P: 1.3024626
• Molar Refractivity: 48.0776 cm^3
• Polarizability: 19.029303 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 1.895

Product Information

• Purity: 95%