2-(3,4-dimethoxybenzenesulfonyl)acetic acid

• ChemBase ID: 123082
• Molecular Formular: C10H12O6S
• Molecular Mass: 260.26368
• Monoisotopic Mass: 260.0354591
• SMILES: S(=O)(=O)(CC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)CC(=O)O
• InChI: InChI=1S/C10H12O6S/c1-15-8-4-3-7(5-9(8)16-2)17(13,14)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: HJPXTWNUOUNGJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxybenzenesulfonyl)acetic acid
• IUPAC Traditional name: (3,4-dimethoxybenzenesulfonyl)acetic acid
• Synonyms: 2-((3,4-dimethoxyphenyl)sulfonyl)acetic acid

Database IDs

• PubChem SID: 162217435
• PubChem CID: 18790173

CALCULATED PROPERTIES

• Acid pKa: 2.813647
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.196243
• LogD (pH = 7.4): -3.0601976
• Log P: 0.4327628
• Molar Refractivity: 58.8236 cm^3
• Polarizability: 23.863783 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true