3',4',5',6'-tetrahydroxyspiro[2,1λ6-benzoxathiole-3,9'-xanthene]-1,1-dione

• ChemBase ID: 103505
• Molecular Formular: C19H12O8S
• Molecular Mass: 400.35878
• Monoisotopic Mass: 400.02528834
• SMILES: Oc1ccc2c(Oc3c(ccc(O)c3O)C32OS(=O)(=O)c2c3cccc2)c1O
• Canonical SMILES: Oc1c(O)ccc2c1Oc1c(O)c(O)ccc1C12OS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C19H12O8S/c20-12-7-5-10-17(15(12)22)26-18-11(6-8-13(21)16(18)23)19(10)9-3-1-2-4-14(9)28(24,25)27-19/h1-8,20-23H
• InChIKey: KUQNCHZOCSYKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',4',5',6'-tetrahydroxyspiro[2,1λ^6-benzoxathiole-3,9'-xanthene]-1,1-dione; 3',4',5',6'-tetrahydroxyspiro[2,1$l^{6}-benzoxathiole-3,9'-xanthene]-1,1-dione
• IUPAC Traditional name: 3',4',5',6'-tetrahydroxyspiro[2,1λ^6-benzoxathiole-3,9'-xanthene]-1,1-dione; 3',4',5',6'-tetrahydroxyspiro[2,1$l^{6}-benzoxathiole-3,9'-xanthene]-1,1-dione
• Synonyms: Pyrogallolsulfonephthalein; Pyrogallol Red; Pyrogallol sulfonphthalein; PYROGALLOL RED; 焦酚红; 邻苯三酚红

Database IDs

• CAS Number: 32638-88-3
• EC Number: 251-134-3
• MDL Number: MFCD00005046
• Beilstein Number: 61394
• PubChem SID: 162090755; 24898975
• PubChem CID: 94437

CALCULATED PROPERTIES

• Acid pKa: 8.096632
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.0275123
• LogD (pH = 7.4): 2.9462621
• Log P: 3.0286026
• Molar Refractivity: 98.2614 cm^3
• Polarizability: 37.981667 Å^3
• Polar Surface Area: 133.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ≥300 °C(lit.)
• Absorption Wavelength: λmax 360 nm (2nd); λmax 478 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Safety Statements: 22-24/25
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: indicator (for complexometric titration)
• Empirical Formula (Hill Notation): C19H12O8S

DETAILS

MP Biomedicals - 05217193

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151994

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

Sigma Aldrich - P8759

Application
Complexometric indicator