(2E)-3-{3-methoxy-4-[(4-methylbenzenesulfonyl)oxy]phenyl}prop-2-enoic acid

• ChemBase ID: 231689
• Molecular Formular: C17H16O6S
• Molecular Mass: 348.37034
• Monoisotopic Mass: 348.06675923
• SMILES: S(=O)(=O)(Oc1c(cc(/C=C/C(=O)O)cc1)OC)c1ccc(cc1)C
• Canonical SMILES: COc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H16O6S/c1-12-3-7-14(8-4-12)24(20,21)23-15-9-5-13(6-10-17(18)19)11-16(15)22-2/h3-11H,1-2H3,(H,18,19)/b10-6+
• InChIKey: OBIOXFLUCOHLTL-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{3-methoxy-4-[(4-methylbenzenesulfonyl)oxy]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{3-methoxy-4-[(4-methylbenzenesulfonyl)oxy]phenyl}prop-2-enoic acid
• Synonyms: 3-[3-Methoxy-4-(toluene-4-sulfonyloxy)-phenyl]-acrylic acid

Database IDs

• MDL Number: MFCD03978347
• PubChem SID: 164287599
• PubChem CID: 2431667

CALCULATED PROPERTIES

• Acid pKa: 3.048155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2901678
• LogD (pH = 7.4): 0.24007323
• Log P: 3.7086623
• Molar Refractivity: 89.4467 cm^3
• Polarizability: 34.913143 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.59

Product Information

• Purity: 95%