1,1-dioxo-3-phenyl-4H-1λ6,2,4-benzothiadiazine-7-carboxylic acid

• ChemBase ID: 281525
• Molecular Formular: C14H10N2O4S
• Molecular Mass: 302.3052
• Monoisotopic Mass: 302.03612781
• SMILES: S1(=O)(=O)N=C(Nc2c1cc(C(=O)O)cc2)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)S(=O)(=O)N=C(N2)c1ccccc1
• InChI: InChI=1S/C14H10N2O4S/c17-14(18)10-6-7-11-12(8-10)21(19,20)16-13(15-11)9-4-2-1-3-5-9/h1-8H,(H,15,16)(H,17,18)
• InChIKey: BJCRUSMBEBMFTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-3-phenyl-4H-1λ^6,2,4-benzothiadiazine-7-carboxylic acid
• IUPAC Traditional name: 1,1-dioxo-3-phenyl-4H-1λ^6,2,4-benzothiadiazine-7-carboxylic acid
• Synonyms: 3-phenyl-4H-1,2,4-benzothiadiazine-7-carboxylic acid 1,1-dioxide

Database IDs

• MDL Number: MFCD13196336
• PubChem SID: 180667056
• PubChem CID: 45792657

CALCULATED PROPERTIES

• Acid pKa: 4.281105
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.663895
• LogD (pH = 7.4): -1.0700157
• Log P: 1.9081991
• Molar Refractivity: 77.9627 cm^3
• Polarizability: 29.399426 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.5

Product Information

• Purity: 95%