CAS 32638-88-3|PYROGALLOL RED|3',4',5',6'-tetrahydroxyspiro[2,1$l^{6}-benzoxathiole-3,9'-xanthene]-1,1-dione|Pyrogallol sulfonphthalein|3',4',5',6'-tetrahydroxyspiro[2,1$l^{6}-benzoxathiole-3,9'-xan...

General Information

Structure

Molecular Formula

C₁₉H₁₂O₈S

Molecular Mass

400.35878

Exact Mass

400.02528834

Charge

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

Canonic Smiles

Oc1c(O)ccc2c1Oc1c(O)c(O)ccc1C12OS(=O)(=O)c2c1cccc2

Isomeric Smiles

Oc1ccc2c(Oc3c(ccc(O)c3O)C32OS(=O)(=O)c2c3cccc2)c1O

Calculated Properties

JChem

Acid pKa

8.096632

H Acceptors

H Donor

LogD (pH = 5.5)

3.0275123

LogD (pH = 7.4)

2.9462621

Log P

3.0286026

Molar Refractivity

98.2614

Polarizability

37.981667

Polar Surface Area

133.52

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

PYROGALLOL REDPyrogallol sulfonphthaleinPyrogallolsulfonephthaleinPyrogallol Red邻苯三酚红焦酚红

IUPAC Traditional name

3',4',5',6'-tetrahydroxyspiro[2,1$l^{6}-benzoxathiole-3,9'-xanthene]-1,1-dione 3',4',5',6'-tetrahydroxyspiro[2,1λ⁶-benzoxathiole-3,9'-xanthene]-1,1-dione

IUPAC name

3',4',5',6'-tetrahydroxyspiro[2,1$l^{6}-benzoxathiole-3,9'-xanthene]-1,1-dione 3',4',5',6'-tetrahydroxyspiro[2,1λ⁶-benzoxathiole-3,9'-xanthene]-1,1-dione

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem SID

PubChem CID

Beilstein Number

MDL Number

Registration numbers

Properties

Product Information

Certificate of Analysis

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Empirical Formula (Hill Notation)

C19H12O8S

Grade

indicator (for complexometric titration)

Physical Property

≥300 °C(lit.)

λmax 360 nm (2nd)

λmax 478 nm

Properties

Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

02151994

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

05217193

MP Biomedicals Rare Chemical collection

Sigma Aldrich

P8759

Application
Complexometric indicator

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

Synonyms

PYROGALLOL REDPyrogallol sulfonphthaleinPyrogallolsulfonephthaleinPyrogallol Red邻苯三酚红焦酚红

IUPAC Traditional name

3',4',5',6'-tetrahydroxyspiro[2,1$l^{6}-benzoxathiole-3,9'-xanthene]-1,1-dione 3',4',5',6'-tetrahydroxyspiro[2,1λ⁶-benzoxathiole-3,9'-xanthene]-1,1-dione

IUPAC name

3',4',5',6'-tetrahydroxyspiro[2,1$l^{6}-benzoxathiole-3,9'-xanthene]-1,1-dione 3',4',5',6'-tetrahydroxyspiro[2,1λ⁶-benzoxathiole-3,9'-xanthene]-1,1-dione

Registration numbers

EC Number

CAS Number

PubChem SID

PubChem CID

Beilstein Number

MDL Number