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| CAS No.: | 86-66-8 |
|---|---|
| Name: | Naphtalene-1,3,6-trisulfonic Acid |
| Molecular Structure: | |
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| Formula: | C10H8O9S3 |
| Molecular Weight: | 368.366 |
| Synonyms: | naphthalene-1,3,6-trisulphonic acid;2,5,7-Naphthalenetrisulfonic acid |
| EINECS: | 201-690-8 |
| Density: | 1.919g/cm3 |
| PSA: | 188.25000 |
| LogP: | 3.82230 |
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Specification
The 1,3,6-Naphthalenetrisulfonicacid, with CAS registry number 86-66-8, has the systematic name of naphthalene-1,3,6-trisulfonic acid. Besides this, it is also called 2,5,7-Naphthalenetrisulfonic acid. And the chemical formula of this chemical is C10H8O9S3. What's more, its EINECS is 201-690-8.
Physical properties of 1,3,6-Naphthalenetrisulfonicacid: (1)ACD/LogP: -0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -6.28; (4)ACD/LogD (pH 7.4): -6.28; (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: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 155.25 Å2; (13)Index of Refraction: 1.714; (14)Molar Refractivity: 75.35 cm3; (15)Molar Volume: 191.8 cm3; (16)Polarizability: 29.87×10-24cm3; (17)Surface Tension: 92.4 dyne/cm; (18)Density: 1.919 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1cc2c(cc1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O
(2)InChI: InChI=1/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)
(3)InChIKey: ZPBSAMLXSQCSOX-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)
(5)Std. InChIKey: ZPBSAMLXSQCSOX-UHFFFAOYSA-N