methyl 3-amino-4-phenoxy-5-sulfamoylbenzoate

• ChemBase ID: 159722
• Molecular Formular: C14H14N2O5S
• Molecular Mass: 322.33636
• Monoisotopic Mass: 322.06234256
• SMILES: c1(cc(c(c(c1)S(=O)(=O)N)Oc1ccccc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(N)c(c(c1)S(=O)(=O)N)Oc1ccccc1
• InChI: InChI=1S/C14H14N2O5S/c1-20-14(17)9-7-11(15)13(12(8-9)22(16,18)19)21-10-5-3-2-4-6-10/h2-8H,15H2,1H3,(H2,16,18,19)
• InChIKey: VGKUIQWRNJBNJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-phenoxy-5-sulfamoylbenzoate
• IUPAC Traditional name: methyl 3-amino-4-phenoxy-5-sulfamoylbenzoate
• Synonyms: 3-Amino-4-phenoxy-5-sulfamoyl-benzoic Acid Methyl Ester; 3-Amino-5-(aminosulfonyl)-4-phenoxy-benzoic Acid Methyl Ester

Database IDs

• CAS Number: 56106-57-1
• PubChem SID: 162253857
• PubChem CID: 13020993

CALCULATED PROPERTIES

• Acid pKa: 9.289793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2540509
• LogD (pH = 7.4): 1.2491909
• Log P: 1.2541147
• Molar Refractivity: 81.1824 cm^3
• Polarizability: 31.562372 Å^3
• Polar Surface Area: 121.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - A581970

Intermediate in the synthesis of Piretanide (P508700).