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15876-47-8

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Basic Information
CAS No.: 15876-47-8
Name: [7-hydroxy-8-[(4-sulpho-1-naphthyl)azo]naphthalene-1,3-disulphonato(3-)]aluminium
Molecular Structure:
Molecular Structure of 15876-47-8 ([7-hydroxy-8-[(4-sulpho-1-naphthyl)azo]naphthalene-1,3-disulphonato(3-)]aluminium)
Formula: C20H11AlN2O10S3
Molecular Weight: 562.4853
Synonyms: 1,3-Naphthalenedisulfonicacid, 7-hydroxy-8-[(4-sulfo-1-naphthalenyl)azo]-, aluminum complex;11652Dispersed Red;
EINECS: 240-008-3
Density: 1.81[at 20℃]
Boiling Point: 808.06℃[at 101 325 Pa]
Solubility: 307.7μg/L at 25℃
PSA: 238.20000
LogP: 4.61710
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Specification

The Ponceau 4R Lake, with the CAS registry number 15876-47-8, is also known as (7-Hydroxy-8-((4-sulpho-1-naphthyl)azo)naphthalene-1,3-disulphonato(3-))aluminium. Its EINECS registry number is 240-008-3. This chemical's molecular formula is C20H11AlN2O10S3 and molecular weight is 562.49. Its IUPAC name is called aluminum(5E)-6-oxo-5-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-1,3-disulfonate.

Physical properties of Ponceau 4R Lake: (1)H-Bond Donor: 1; (2)H-Bond Acceptor: 12; (3)Rotatable Bond Count: 2; (4)Tautomer Count: 4; (5)Exact Mass: 561.93912; (6)MonoIsotopic Mass: 561.93912; (7)Topological Polar Surface Area: 238; (8)Heavy Atom Count: 36; (9)Complexity: 1190; (10)Defined Bond StereoCenter Count: 1; (11)Covalently-Bonded Unit Count: 2.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S3(=O)O[Al]4OS(=O)(=O)c5ccc(N=Nc1c2cc(cc3c2ccc1O)S(=O)(=O)O4)c6ccccc56
(2)InChI: InChI=1/C20H14N2O10S3.Al/c23-17-7-5-14-15(9-11(33(24,25)26)10-19(14)35(30,31)32)20(17)22-21-16-6-8-18(34(27,28)29)13-4-2-1-3-12(13)16;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);/q;+3/p-3/rC20H11AlN2O10S3/c24-17-7-5-14-15-9-11-10-19(14)36(29,30)33-21(31-34(11,25)26)32-35(27,28)18-8-6-16(22-23-20(15)17)12-3-1-2-4-13(12)18/h1-10,24H
(3)InChIKey: IKAWITRVXKMFGN-LMSRVXGGAL