1,1-dioxo-5-phenyl-2H-1λ6,2,6-thiadiazine-3-carboxylic acid

• ChemBase ID: 283777
• Molecular Formular: C10H8N2O4S
• Molecular Mass: 252.24652
• Monoisotopic Mass: 252.02047775
• SMILES: S1(=O)(=O)N=C(C=C(N1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1=CC(=NS(=O)(=O)N1)c1ccccc1
• InChI: InChI=1S/C10H8N2O4S/c13-10(14)9-6-8(11-17(15,16)12-9)7-4-2-1-3-5-7/h1-6,12H,(H,13,14)
• InChIKey: MHCNCENFUHVWGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-5-phenyl-2H-1λ^6,2,6-thiadiazine-3-carboxylic acid
• IUPAC Traditional name: 1,1-dioxo-5-phenyl-2H-1λ^6,2,6-thiadiazine-3-carboxylic acid
• Synonyms: 1,1-dioxo-5-phenyl-2H-1$l^{6},2,6-thiadiazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09473369
• PubChem SID: 180669308
• PubChem CID: 25247552

CALCULATED PROPERTIES

• Acid pKa: 3.2756662
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.939318
• LogD (pH = 7.4): -3.1645951
• Log P: 0.2666053
• Molar Refractivity: 60.8256 cm^3
• Polarizability: 23.375769 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.893

Product Information

• Purity: 95%