4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-2-carboxylic acid

• ChemBase ID: 266751
• Molecular Formular: C9H8O5S
• Molecular Mass: 228.22182
• Monoisotopic Mass: 228.00924436
• SMILES: S1(=O)(=O)CC(Oc2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1Oc2ccccc2S(=O)(=O)C1
• InChI: InChI=1S/C9H8O5S/c10-9(11)7-5-15(12,13)8-4-2-1-3-6(8)14-7/h1-4,7H,5H2,(H,10,11)
• InChIKey: USKKYHJQMOAEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dioxo-2,3-dihydro-1,4λ^6-benzoxathiine-2-carboxylic acid
• IUPAC Traditional name: 4,4-dioxo-2,3-dihydro-1,4λ^6-benzoxathiine-2-carboxylic acid
• Synonyms: 4,4-dioxo-2,3-dihydro-1,4$l^{6}-benzoxathiine-2-carboxylic acid

Database IDs

• MDL Number: MFCD16990617
• PubChem SID: 164322661
• PubChem CID: 50990541

CALCULATED PROPERTIES

• Acid pKa: 2.5362048
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5333445
• LogD (pH = 7.4): -3.1833262
• Log P: 0.32648697
• Molar Refractivity: 49.8891 cm^3
• Polarizability: 20.603952 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.048

Product Information

• Purity: 95%