2-(3-phenylprop-2-enoyl)phenyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 83788
• Molecular Formular: C22H18O4S
• Molecular Mass: 378.44092
• Monoisotopic Mass: 378.09258006
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Oc1ccccc1C(=O)/C=C/c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1ccccc1C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C22H18O4S/c1-17-11-14-19(15-12-17)27(24,25)26-22-10-6-5-9-20(22)21(23)16-13-18-7-3-2-4-8-18/h2-16H,1H3
• InChIKey: GCUBGZMPQDARFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylprop-2-enoyl)phenyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-(3-phenylprop-2-enoyl)phenyl 4-methylbenzenesulfonate
• Synonyms: 2-cinnamoylphenyl 4-methylbenzene-1-sulphonate

Database IDs

• MDL Number: MFCD00180055
• PubChem SID: 162070905
• PubChem CID: 5709320

CALCULATED PROPERTIES

• Acid pKa: 16.09284
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6205726
• LogD (pH = 7.4): 5.6205726
• Log P: 5.6205726
• Molar Refractivity: 106.8006 cm^3
• Polarizability: 41.48571 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false