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| CAS No.: | 84-49-1 |
|---|---|
| Name: | 2,7-ANTHRAQUINONE DISULFONIC ACID |
| Molecular Structure: | |
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| Formula: | C14H8O8S2 |
| Molecular Weight: | 368.345 |
| Synonyms: | 2,7-Anthraquinonedisulfonicacid (6CI);2,7-Disulfoanthraquinone;9,10-Anthraquinone-2,7-disulfonic acid;9,10-dioxo-9,10-dihydroanthracene-2,7-disulfonic acid;9,10-dioxoanthracene-2,7-disulfonic acid;2,7-Anthracenedisulfonic acid, 9,10-dihydro-9, 10-dioxo-;2,7-Anthraquinonedisulfonic acid;9,10-dioxoanthracene-2,7-disulphonic acid; |
| EINECS: | 201-533-3 |
| Density: | 1.8 g/cm3 |
| Melting Point: | 335-340 °C |
| PSA: | 159.64000 |
| LogP: | 3.11700 |
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Specification
The 2,7-Anthracenedisulfonicacid, 9,10-dihydro-9,10-dioxo-, with the CAS registry number 84-49-1 and EINECS registry number 201-533-3, has the systematic name of 9,10-dioxo-9,10-dihydroanthracene-2,7-disulfonic acid. It is also called 9,10-dioxoanthracene-2,7-disulfonic acid. And the molecular formula of the chemical is C14H8O8S2.
The characteristics of 2,7-Anthracenedisulfonicacid, 9,10-dihydro-9,10-dioxo- are as followings: (1)ACD/LogP: -0.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.61; (4)ACD/LogD (pH 7.4): -4.61; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 137.64 Å2; (13)Index of Refraction: 1.705; (14)Molar Refractivity: 79.59 cm3; (15)Molar Volume: 204.6 cm3; (16)Polarizability: 31.55×10-24cm3; (17)Surface Tension: 86.8 dyne/cm; (18)Density: 1.8 g/cm3.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(O)c3ccc2C(=O)c1c(cc(cc1)S(=O)(=O)O)C(=O)c2c3
(2)InChI: InChI=1/C14H8O8S2/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)12-6-8(24(20,21)22)2-4-10(12)13/h1-6H,(H,17,18,19)(H,20,21,22)
(3)InChIKey: OKONMFPEKSWGEU-UHFFFAOYAO