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| CAS No.: | 85531-30-2 |
|---|---|
| Name: | PYROGALLOL RED |
| Molecular Structure: | |
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| Formula: | C19H12O8S |
| Molecular Weight: | 400.365 |
| Synonyms: | 2-(4,5,6-Trihydroxy-3-oxo-3H-xanthen-9-yl)benzenesulfonic acid;Pyrogallol red; |
| EINECS: | 251-134-3 |
| Density: | 1.84 g/cm3 |
| PSA: | 153.65000 |
| LogP: | 4.00910 |
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- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 90221-55-92-bromo-5-methylbenzaldehyde
- 885590-99-82,3-DIFLUORO-4-IODOBENZALDEHYDE
- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 926293-55-26-Bromo-2-methylpyridine-3-carboxaldehyde
- 911112-05-55-Iodo-3-(trifluoromethyl)-2-pyridinamine
- 886364-50-71-(5-Bromo-2-pyridinyl)-2,2,2-trifluoroethanone
- Total:1 Page 1 of 1 1
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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