3,3-bis(3,4-dihydroxyphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione

• ChemBase ID: 103504
• Molecular Formular: C19H14O7S
• Molecular Mass: 386.37526
• Monoisotopic Mass: 386.04602379
• SMILES: Oc1c(O)cc(cc1)C1(OS(=O)(=O)c2c1cccc2)c1cc(O)c(O)cc1
• Canonical SMILES: Oc1cc(ccc1O)C1(OS(=O)(=O)c2c1cccc2)c1ccc(c(c1)O)O
• InChI: InChI=1S/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,20-23H
• InChIKey: RRRCKIRSVQAAAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(3,4-dihydroxyphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione
• IUPAC Traditional name: 3,3-bis(3,4-dihydroxyphenyl)-2,1$l^{6}-benzoxathiole-1,1-dione
• Synonyms: Pyrocatechol sulfonphthalein; Catechol violet; PYROCATECHOL VIOLET; CATECHOL VIOLET

Database IDs

• CAS Number: 115-41-3
• EC Number: 204-088-3
• PubChem SID: 162103006
• PubChem CID: 66993

CALCULATED PROPERTIES

• Acid pKa: 8.877159
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.5013802
• LogD (pH = 7.4): 3.487301
• Log P: 3.5015614
• Molar Refractivity: 98.0786 cm^3
• Polarizability: 37.918613 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:22-24/25
• EU Classification: F1
• EU Hazard Identification Number: 3B

DETAILS

MP Biomedicals - 05214813

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151992

Dark red-brown crystalline powder
Photometric reagent and indicator for heavy metals and rare earth metals.