(2E)-3-[3-(chlorosulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid

• ChemBase ID: 231536
• Molecular Formular: C11H11ClO6S
• Molecular Mass: 306.71944
• Monoisotopic Mass: 305.99648675
• SMILES: S(=O)(=O)(c1c(c(cc(c1)/C=C/C(=O)O)OC)OC)Cl
• Canonical SMILES: COc1c(OC)cc(cc1S(=O)(=O)Cl)/C=C/C(=O)O
• InChI: InChI=1S/C11H11ClO6S/c1-17-8-5-7(3-4-10(13)14)6-9(11(8)18-2)19(12,15)16/h3-6H,1-2H3,(H,13,14)/b4-3+
• InChIKey: LOXBKCQTRNJTRH-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-(chlorosulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-(chlorosulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
• Synonyms: 3-(3-Chlorosulfonyl-4,5-dimethoxy-phenyl)-acrylic acid

Database IDs

• MDL Number: MFCD03973127
• PubChem SID: 164287446
• PubChem CID: 5916747

CALCULATED PROPERTIES

• Acid pKa: 2.9557803
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.735657
• LogD (pH = 7.4): -1.7125643
• Log P: 1.7670468
• Molar Refractivity: 70.1805 cm^3
• Polarizability: 27.465004 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): -0.075

Product Information

• Purity: 95%