2-[3-(chlorosulfonyl)-4,5-dimethoxyphenyl]acetic acid

• ChemBase ID: 238722
• Molecular Formular: C10H11ClO6S
• Molecular Mass: 294.70874
• Monoisotopic Mass: 293.99648675
• SMILES: S(=O)(=O)(c1c(c(cc(c1)CC(=O)O)OC)OC)Cl
• Canonical SMILES: COc1c(OC)cc(cc1S(=O)(=O)Cl)CC(=O)O
• InChI: InChI=1S/C10H11ClO6S/c1-16-7-3-6(5-9(12)13)4-8(10(7)17-2)18(11,14)15/h3-4H,5H2,1-2H3,(H,12,13)
• InChIKey: HMHKADLGFRIXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(chlorosulfonyl)-4,5-dimethoxyphenyl]acetic acid
• IUPAC Traditional name: [3-(chlorosulfonyl)-4,5-dimethoxyphenyl]acetic acid
• Synonyms: 2-[3-(chlorosulfonyl)-4,5-dimethoxyphenyl]acetic acid

Database IDs

• MDL Number: MFCD22378617
• PubChem SID: 164294632
• PubChem CID: 71756224

CALCULATED PROPERTIES

• Acid pKa: 2.8932655
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3168393
• LogD (pH = 7.4): -2.2440174
• Log P: 1.2419546
• Molar Refractivity: 64.4862 cm^3
• Polarizability: 25.838175 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.9

Product Information

• Purity: 95%