2-methyl-4,4-dioxo-5,6-dihydro-1,4λ6-oxathiine-3-carboxylic acid

• ChemBase ID: 117942
• Molecular Formular: C6H8O5S
• Molecular Mass: 192.18972
• Monoisotopic Mass: 192.00924436
• SMILES: S1(=O)(=O)C(=C(OCC1)C)C(=O)O
• Canonical SMILES: OC(=O)C1=C(C)OCCS1(=O)=O
• InChI: InChI=1S/C6H8O5S/c1-4-5(6(7)8)12(9,10)3-2-11-4/h2-3H2,1H3,(H,7,8)
• InChIKey: CADWMFXAOSMONN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4,4-dioxo-5,6-dihydro-1,4λ^6-oxathiine-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-4,4-dioxo-5,6-dihydro-1,4λ^6-oxathiine-3-carboxylic acid
• Synonyms: 2-methyl-4,4-dioxo-5,6-dihydro-1,4$l^{6}-oxathiine-3-carboxylic acid; 2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxylic acid 4,4-dioxide

Database IDs

• MDL Number: MFCD16631894
• PubChem SID: 162090827
• PubChem CID: 12368327

CALCULATED PROPERTIES

• Acid pKa: 3.3022516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4471374
• LogD (pH = 7.4): -4.6920414
• Log P: -1.266418
• Molar Refractivity: 41.3639 cm^3
• Polarizability: 16.42843 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.475
• Hydrophobicity(logP): -0.547

Product Information

• Purity: 95%; 95+%