2-(2,5-dimethoxybenzenesulfonyl)-3,6-dimethoxybenzoic acid

• ChemBase ID: 180901
• Molecular Formular: C17H18O8S
• Molecular Mass: 382.38502
• Monoisotopic Mass: 382.07223854
• SMILES: S(=O)(=O)(c1c(C(=O)O)c(ccc1OC)OC)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)c1c(OC)ccc(c1C(=O)O)OC)OC
• InChI: InChI=1S/C17H18O8S/c1-22-10-5-6-11(23-2)14(9-10)26(20,21)16-13(25-4)8-7-12(24-3)15(16)17(18)19/h5-9H,1-4H3,(H,18,19)
• InChIKey: BTJLANMRMOCCTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxybenzenesulfonyl)-3,6-dimethoxybenzoic acid
• IUPAC Traditional name: 2-(2,5-dimethoxybenzenesulfonyl)-3,6-dimethoxybenzoic acid

Database IDs

• PubChem SID: 164236811
• PubChem CID: 1270478

CALCULATED PROPERTIES

• Acid pKa: 1.6473752
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.4057174
• LogD (pH = 7.4): -1.5719
• Log P: 1.9549783
• Molar Refractivity: 92.6992 cm^3
• Polarizability: 36.91084 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds