8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-sulfonic acid

• ChemBase ID: 108524
• Molecular Formular: C12H8O4S
• Molecular Mass: 248.25452
• Monoisotopic Mass: 248.01432974
• SMILES: OS(=O)(=O)c1ccc2oc3c(cccc3)c2c1
• Canonical SMILES: OS(=O)(=O)c1ccc2c(c1)c1ccccc1o2
• InChI: InChI=1S/C12H8O4S/c13-17(14,15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7H,(H,13,14,15)
• InChIKey: JANFYPHFIPGYTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-4-sulfonic acid; 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-4-sulfonic acid
• IUPAC Traditional name: 2-dibenzofuransulfonic acid
• Synonyms: Dibenzofuran-2-sulfonic acid hydrate; DIBENZOFURAN-2-SULFONIC ACID; 二苯并呋喃-2-磺酸水合物

Database IDs

• CAS Number: 83863-63-2
• EC Number: 281-128-6
• MDL Number: MFCD00043577
• PubChem SID: 162094598
• PubChem CID: 522803

CALCULATED PROPERTIES

• Acid pKa: -1.7590512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.044240586
• LogD (pH = 7.4): -0.044244923
• Log P: 0.5731416
• Molar Refractivity: 61.8493 cm^3
• Polarizability: 26.78996 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 144-145°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05207690

MP Biomedicals Rare Chemical collection