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| CAS No.: | 51307-74-5 |
|---|---|
| Name: | 5-Sulfo-1,2,4-benzenetricarboxylic acid |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C9H6O9S |
| Molecular Weight: | 290.2035 |
| Synonyms: | 5-Sulfo-1,2,4-benzenetricarboxylicacid;5-Sulfo-1,2,4-benzenetricarboxylic acid;5-sulfobenzene-1,2,4-tricarboxylic acid; |
| Density: | 1.937 g/cm3 |
| PSA: | 174.65000 |
| LogP: | 1.10870 |
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- Total:13 Page 1 of 1 1
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Specification
The 1,2,4-Benzenetricarboxylicacid, 5-sulfo-, with the CAS registry number 51307-74-5, has the systematic name of 5-sulfobenzene-1,2,4-tricarboxylic acid. And the molecular formula of the chemical is C9H6O9S. What's more, it is always used as organic pigments intermediate.
The characteristics of 1,2,4-Benzenetricarboxylicacid, 5-sulfo- are as followings: (1)ACD/LogP: -1.05; (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: 9; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 174.65 Å2; (11)Index of Refraction: 1.67; (12)Molar Refractivity: 55.93 cm3; (13)Molar Volume: 149.799 cm3; (14)Polarizability: 22.172×10-24cm3; (15)Surface Tension: 106.89 dyne/cm; (16)Density: 1.937 g/cm3.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(O)(=O)c1cc(c(cc1C(O)=O)C(O)=O)C(O)=O
(2)InChI: InChI=1/C9H6O9S/c10-7(11)3-1-5(9(14)15)6(19(16,17)18)2-4(3)8(12)13/h1-2H,(H,10,11)(H,12,13)(H,14,15)(H,16,17,18)
(3)InChIKey: YTABKRGYUUVFFE-UHFFFAOYAP