4-fluoro-N-(prop-2-en-1-yl)benzene-1-sulfonamide

• ChemBase ID: 250955
• Molecular Formular: C9H10FNO2S
• Molecular Mass: 215.2446032
• Monoisotopic Mass: 215.04162779
• SMILES: S(=O)(=O)(c1ccc(cc1)F)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C9H10FNO2S/c1-2-7-11-14(12,13)9-5-3-8(10)4-6-9/h2-6,11H,1,7H2
• InChIKey: JTNIGIRUNVSLMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(prop-2-en-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-N-(prop-2-en-1-yl)benzenesulfonamide
• Synonyms: 4-fluoro-N-(prop-2-en-1-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD02135250
• PubChem SID: 164306865
• PubChem CID: 2090158

CALCULATED PROPERTIES

• Acid pKa: 9.747306
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6768826
• LogD (pH = 7.4): 1.6751794
• Log P: 1.6769044
• Molar Refractivity: 52.4917 cm^3
• Polarizability: 20.601702 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.14

Product Information

• Purity: 95%