7-({3-[(ethoxycarbonyl)amino]phenoxy}sulfonyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

• ChemBase ID: 263668
• Molecular Formular: C18H17NO9S
• Molecular Mass: 423.39388
• Monoisotopic Mass: 423.06240213
• SMILES: S(=O)(=O)(c1cc(c2c(c1)OCCO2)C(=O)O)Oc1cc(NC(=O)OCC)ccc1
• Canonical SMILES: CCOC(=O)Nc1cccc(c1)OS(=O)(=O)c1cc2OCCOc2c(c1)C(=O)O
• InChI: InChI=1S/C18H17NO9S/c1-2-25-18(22)19-11-4-3-5-12(8-11)28-29(23,24)13-9-14(17(20)21)16-15(10-13)26-6-7-27-16/h3-5,8-10H,2,6-7H2,1H3,(H,19,22)(H,20,21)
• InChIKey: RDXVKJLXMTUWND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({3-[(ethoxycarbonyl)amino]phenoxy}sulfonyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
• IUPAC Traditional name: 7-{3-[(ethoxycarbonyl)amino]phenoxysulfonyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
• Synonyms: 7-{3-[(ethoxycarbonyl)amino]phenoxysulfonyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Database IDs

• MDL Number: MFCD13196147
• PubChem SID: 164319578
• PubChem CID: 45792396

CALCULATED PROPERTIES

• Acid pKa: 3.0951216
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.1994442
• LogD (pH = 7.4): -0.8875548
• Log P: 2.5745966
• Molar Refractivity: 100.3892 cm^3
• Polarizability: 39.006706 Å^3
• Polar Surface Area: 137.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.195

Product Information

• Purity: 95%