2-chloro-N-(prop-2-en-1-yl)-5-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 250957
• Molecular Formular: C10H9ClF3NO2S
• Molecular Mass: 299.6971696
• Monoisotopic Mass: 298.99946187
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)ccc1Cl)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H9ClF3NO2S/c1-2-5-15-18(16,17)9-6-7(10(12,13)14)3-4-8(9)11/h2-4,6,15H,1,5H2
• InChIKey: UIKBKUPQBTUDIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(prop-2-en-1-yl)-5-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-chloro-N-(prop-2-en-1-yl)-5-(trifluoromethyl)benzenesulfonamide
• Synonyms: 2-chloro-N-(prop-2-en-1-yl)-5-(trifluoromethyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD06342786
• PubChem SID: 164306867
• PubChem CID: 2081027

CALCULATED PROPERTIES

• Acid pKa: 8.887553
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.015938
• LogD (pH = 7.4): 3.0037966
• Log P: 3.0160956
• Molar Refractivity: 63.0538 cm^3
• Polarizability: 24.132915 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.626

Product Information

• Purity: 95%