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Pyrogallolsulfonephthaleine

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Name

Pyrogallolsulfonephthaleine

EINECS 251-134-3
CAS No. 85531-30-2 Density 1.84 g/cm3
Solubility Melting Point
Formula C19H12O8S Boiling Point
Molecular Weight 400.36 Flash Point
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 85531-30-2 (Pyrogallolsulfonephthaleine) Hazard Symbols
Synonyms

2-(4,5,6-Trihydroxy-3-oxo-3H-xanthen-9-yl)benzenesulfonic acid;Pyrogallol red;

 

Pyrogallolsulfonephthaleine Specification

The Pyrogallolsulfonephthaleine, with the CAS registry number 85531-30-2, is also known as Pyrogallol red. This chemical's molecular formula is C19H12O8S and molecular weight is 400.36. What's more, its systematic name is 2-(4, 5, 6-Trihydroxy-3-oxo-3H-xanthen-9-yl)benzenesulfonic acid.

Physical properties about Pyrogallolsulfonephthaleine are: (1)ACD/LogP: 1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 8; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 105.74 Å2; (11)Index of Refraction: 1.833; (12)Molar Refractivity: 95.4 cm3; (13)Molar Volume: 216.5 cm3; (14)Polarizability: 37.82×10-24 cm3; (15)Surface Tension: 117.4 dyne/cm; (16)Density: 1.84 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(O)c4ccccc4C=1c3ccc(O)c(O)c3OC=2C=1\C=C/C(=O)C=2O
(2) InChI: InChI=1/C19H12O8S/c20-12-7-5-10-15(9-3-1-2-4-14(9)28(24,25)26)11-6-8-13(21)17(23)19(11)27-18(10)16(12)22/h1-8,20,22-23H,(H,24,25,26)
(3) InChIKey: JTZKNOUMMWIARI-UHFFFAOYAQ

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