5-(furan-2-yl)-1,1-dioxo-2H-1λ6,2,6-thiadiazine-3-carboxylic acid

• ChemBase ID: 283781
• Molecular Formular: C8H6N2O5S
• Molecular Mass: 242.20864
• Monoisotopic Mass: 241.9997423
• SMILES: S1(=O)(=O)N=C(C=C(N1)C(=O)O)c1occc1
• Canonical SMILES: OC(=O)C1=CC(=NS(=O)(=O)N1)c1ccco1
• InChI: InChI=1S/C8H6N2O5S/c11-8(12)6-4-5(7-2-1-3-15-7)9-16(13,14)10-6/h1-4,10H,(H,11,12)
• InChIKey: BRRSZMXAZRUCJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09473397
• PubChem SID: 180669312
• PubChem CID: 25247566

CALCULATED PROPERTIES

• LogD (pH = 7.4): -4.1787143
• Log P: -0.67314804
• Molar Refractivity: 53.2165 cm^3
• Polarizability: 20.41977 Å^3
• Polar Surface Area: 108.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.6254718
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4614208

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.069

Product Information

• Purity: 95%