methyl 1,1-dioxo-3-phenyl-4H-1λ6,2,4-benzothiadiazine-7-carboxylate

• ChemBase ID: 262607
• Molecular Formular: C15H12N2O4S
• Molecular Mass: 316.33178
• Monoisotopic Mass: 316.05177787
• SMILES: S1(=O)(=O)N=C(Nc2c1cc(C(=O)OC)cc2)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)S(=O)(=O)N=C(N2)c1ccccc1
• InChI: InChI=1S/C15H12N2O4S/c1-21-15(18)11-7-8-12-13(9-11)22(19,20)17-14(16-12)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)
• InChIKey: ULEGGQRVYXLWRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,1-dioxo-3-phenyl-4H-1λ^6,2,4-benzothiadiazine-7-carboxylate
• IUPAC Traditional name: methyl 1,1-dioxo-3-phenyl-4H-1λ^6,2,4-benzothiadiazine-7-carboxylate
• Synonyms: methyl 1,1-dioxo-3-phenyl-4H-1$l^{6},2,4-benzothiadiazine-7-carboxylate

Database IDs

• MDL Number: MFCD13195862
• PubChem SID: 164318517
• PubChem CID: 45792111

CALCULATED PROPERTIES

• Acid pKa: 10.649165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2539341
• LogD (pH = 7.4): 2.253835
• Log P: 2.2540932
• Molar Refractivity: 82.7318 cm^3
• Polarizability: 31.474747 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.687

Product Information

• Purity: 95%