4-[3-(3-chlorophenyl)prop-2-enoyl]phenyl 4-fluorobenzene-1-sulfonate

• ChemBase ID: 96278
• Molecular Formular: C21H14ClFO4S
• Molecular Mass: 416.8498632
• Monoisotopic Mass: 416.02853583
• SMILES: S(=O)(=O)(c1ccc(cc1)F)Oc1ccc(cc1)C(=O)/C=C/c1cc(ccc1)Cl
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)C(=O)/C=C/c1cccc(c1)Cl
• InChI: InChI=1S/C21H14ClFO4S/c22-17-3-1-2-15(14-17)4-13-21(24)16-5-9-19(10-6-16)27-28(25,26)20-11-7-18(23)8-12-20/h1-14H
• InChIKey: YJYNEOWRYSAIGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-chlorophenyl)prop-2-enoyl]phenyl 4-fluorobenzene-1-sulfonate
• IUPAC Traditional name: 4-[3-(3-chlorophenyl)prop-2-enoyl]phenyl 4-fluorobenzenesulfonate
• Synonyms: 4-[3-(3-chlorophenyl)acryloyl]phenyl 4-fluorobenzene-1-sulphonate

Database IDs

• MDL Number: MFCD00832390
• PubChem SID: 162082927
• PubChem CID: 5709407

CALCULATED PROPERTIES

• Acid pKa: 16.70437
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8538976
• LogD (pH = 7.4): 5.8538976
• Log P: 5.8538976
• Molar Refractivity: 106.7806 cm^3
• Polarizability: 41.277004 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false