3-({4-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}sulfamoyl)benzoic acid

• ChemBase ID: 233435
• Molecular Formular: C20H15NO6S
• Molecular Mass: 397.4012
• Monoisotopic Mass: 397.06200821
• SMILES: S(=O)(=O)(Nc1cc2c(c3c(o2)cccc3)cc1OC)c1cc(C(=O)O)ccc1
• Canonical SMILES: COc1cc2c(cc1NS(=O)(=O)c1cccc(c1)C(=O)O)oc1c2cccc1
• InChI: InChI=1S/C20H15NO6S/c1-26-19-10-15-14-7-2-3-8-17(14)27-18(15)11-16(19)21-28(24,25)13-6-4-5-12(9-13)20(22)23/h2-11,21H,1H3,(H,22,23)
• InChIKey: IEEUZIRGRWFUFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}sulfamoyl)benzoic acid
• IUPAC Traditional name: 3-({4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}sulfamoyl)benzoic acid
• Synonyms: 3-{[(2-methoxydibenzo[b,d]furan-3-yl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD03961560
• PubChem SID: 164289345
• PubChem CID: 2142607

CALCULATED PROPERTIES

• Acid pKa: 3.7431073
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3637465
• LogD (pH = 7.4): -0.66808945
• Log P: 3.138824
• Molar Refractivity: 101.7784 cm^3
• Polarizability: 41.914692 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.696

Product Information

• Purity: 95%