(2E)-3-{4-[(2,5-dimethylbenzenesulfonyl)oxy]-3-methoxyphenyl}prop-2-enoic acid

• ChemBase ID: 233533
• Molecular Formular: C18H18O6S
• Molecular Mass: 362.39692
• Monoisotopic Mass: 362.0824093
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)C)Oc1c(cc(/C=C/C(=O)O)cc1)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C18H18O6S/c1-12-4-5-13(2)17(10-12)25(21,22)24-15-8-6-14(7-9-18(19)20)11-16(15)23-3/h4-11H,1-3H3,(H,19,20)/b9-7+
• InChIKey: NHZJKYKLWSIVRG-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{4-[(2,5-dimethylbenzenesulfonyl)oxy]-3-methoxyphenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{4-[(2,5-dimethylbenzenesulfonyl)oxy]-3-methoxyphenyl}prop-2-enoic acid
• Synonyms: (2E)-3-(4-{[(2,5-dimethylphenyl)sulfonyl]oxy}-3-methoxyphenyl)acrylic acid

Database IDs

• MDL Number: MFCD03988553
• PubChem SID: 164289443
• PubChem CID: 2434861

CALCULATED PROPERTIES

• Acid pKa: 3.0500183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8053024
• LogD (pH = 7.4): 0.75373876
• Log P: 4.2220836
• Molar Refractivity: 94.4879 cm^3
• Polarizability: 36.672974 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.089

Product Information

• Purity: 95%