5-(3-carboxy-4-ethoxybenzenesulfonyl)-2-ethoxybenzoic acid

• ChemBase ID: 178003
• Molecular Formular: C18H18O8S
• Molecular Mass: 394.39572
• Monoisotopic Mass: 394.07223854
• SMILES: c1(c(ccc(c1)S(=O)(=O)c1ccc(c(c1)C(=O)O)OCC)OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)S(=O)(=O)c1ccc(c(c1)C(=O)O)OCC
• InChI: InChI=1S/C18H18O8S/c1-3-25-15-7-5-11(9-13(15)17(19)20)27(23,24)12-6-8-16(26-4-2)14(10-12)18(21)22/h5-10H,3-4H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: DSGDOXYEZTYKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-carboxy-4-ethoxybenzenesulfonyl)-2-ethoxybenzoic acid
• IUPAC Traditional name: 5-(3-carboxy-4-ethoxybenzenesulfonyl)-2-ethoxybenzoic acid
• Synonyms: 3,3'-Sulfonylbis[6-ethoxy-benzoic Acid]

Database IDs

• CAS Number: 860563-20-8
• PubChem SID: 164233913
• PubChem CID: 71752293

CALCULATED PROPERTIES

• Acid pKa: 3.0848825
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.5605396
• LogD (pH = 7.4): -4.171339
• Log P: 2.6415195
• Molar Refractivity: 96.5262 cm^3
• Polarizability: 37.88685 Å^3
• Polar Surface Area: 127.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: White Solid