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| CAS No.: | 101199-38-6 |
|---|---|
| Name: | SODIUM PHENOTHIAZINE-10-YL-PROPYLSULFONATE |
| Article Data: | 5 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C15H14NNaO3S2 |
| Molecular Weight: | 343.403 |
| Synonyms: | 10H-Phenothiazine-10-propanesulfonicacid, sodium salt (9CI); |
| EINECS: | 1592732-453-0 |
| PSA: | 94.12000 |
| LogP: | 4.37040 |
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Specification
The 10H-Phenothiazine-10-propanesulfonicacid, sodium salt (1:1), with the CAS registry number 101199-38-6, is also known as Sodium 3-(10H-phenothiazin-10-yl)-1-propanesulfonate. This chemical's molecular formula is C15H14NNaO3S2 and molecular weight is 343.03. What's more, its IUPAC name is called Sodium 3-phenothiazin-10-ylpropane-1-sulfonate.
Physical properties about 10H-Phenothiazine-10-propanesulfonicacid, sodium salt (1:1) are: (1)ACD/LogP: 2.716; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.61; (4)ACD/LogD (pH 7.4): -0.78; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 91.29 Å2.
You can still convert the following datas into molecular structure:
(1) SMILES: [Na+].[O-]S(=O)(=O)CCCN1c3c(Sc2c1cccc2)cccc3
(2) InChI: InChI=1S/C15H15NO3S2.Na/c17-21(18,19)11-5-10-16-12-6-1-3-8-14(12)20-15-9-4-2-7-13(15)16;/h1-4,6-9H,5,10-11H2,(H,17,18,19);/q;+1/p-1
(3) InChIKey: VKGYKXFNSKEHED-UHFFFAOYSA-M