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

• ChemBase ID: 267766
• Molecular Formular: C9H10N2O4S
• Molecular Mass: 242.2517
• Monoisotopic Mass: 242.03612781
• SMILES: S1(=O)(=O)NC(Nc2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)C1Nc2ccccc2S(=O)(=O)N1
• InChI: InChI=1S/C9H10N2O4S/c1-15-9(12)8-10-6-4-2-3-5-7(6)16(13,14)11-8/h2-5,8,10-11H,1H3
• InChIKey: VMJNJQAMISKIID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547640
• PubChem SID: 164323676
• PubChem CID: 47003111

CALCULATED PROPERTIES

• Acid pKa: 9.413592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12939557
• LogD (pH = 7.4): 0.12549739
• Log P: 0.12944552
• Molar Refractivity: 57.0972 cm^3
• Polarizability: 22.431976 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.528

Product Information

• Purity: 95%