3-[(2-ethoxyphenoxy)sulfonyl]benzoic acid

• ChemBase ID: 228636
• Molecular Formular: C15H14O6S
• Molecular Mass: 322.33306
• Monoisotopic Mass: 322.05110917
• SMILES: S(=O)(=O)(Oc1c(OCC)cccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: CCOc1ccccc1OS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H14O6S/c1-2-20-13-8-3-4-9-14(13)21-22(18,19)12-7-5-6-11(10-12)15(16)17/h3-10H,2H2,1H3,(H,16,17)
• InChIKey: UPSLXFIXMLYQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-ethoxyphenoxy)sulfonyl]benzoic acid
• IUPAC Traditional name: 3-(2-ethoxyphenoxysulfonyl)benzoic acid
• Synonyms: 3-(2-Ethoxy-phenoxysulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD03150676
• PubChem SID: 164284546
• PubChem CID: 2342021

CALCULATED PROPERTIES

• Acid pKa: 3.7144337
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2619293
• LogD (pH = 7.4): -0.25280935
• Log P: 3.0467913
• Molar Refractivity: 79.4084 cm^3
• Polarizability: 31.477566 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.334

Product Information

• Purity: 95%