2-{3-[4-(propan-2-yl)phenyl]prop-2-enoyl}phenyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 83804
• Molecular Formular: C25H24O4S
• Molecular Mass: 420.52066
• Monoisotopic Mass: 420.13953025
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Oc1ccccc1C(=O)/C=C/c1ccc(cc1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1ccccc1C(=O)/C=C/c1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H24O4S/c1-18(2)21-13-10-20(11-14-21)12-17-24(26)23-6-4-5-7-25(23)29-30(27,28)22-15-8-19(3)9-16-22/h4-18H,1-3H3
• InChIKey: NLCLMZIJCNNRQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(propan-2-yl)phenyl]prop-2-enoyl}phenyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-[3-(4-isopropylphenyl)prop-2-enoyl]phenyl 4-methylbenzenesulfonate
• Synonyms: 2-[3-(4-isopropylphenyl)acryloyl]phenyl 4-methylbenzene-1-sulphonate

Database IDs

• MDL Number: MFCD00180073
• PubChem SID: 162070921
• PubChem CID: 5709330

CALCULATED PROPERTIES

• Acid pKa: 16.196993
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.8655815
• LogD (pH = 7.4): 6.8655815
• Log P: 6.8655815
• Molar Refractivity: 120.9914 cm^3
• Polarizability: 46.935474 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false