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Reference substances

Reference substances

Currently viewing:
IUPAC name:
aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate)

Inventory

EC number:
235-428-9
EC name:
Aluminium, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)azo]-1H-pyrazole-3-carboxylic acid complex
CAS number:
12225-21-7
Description:
This substance is identified in the Colour Index by Colour Index Constitution Number, C.I. 19140:1.
CAS number:
12225-21-7
Synonyms
Names:
C.I. Pigment Yellow 100
Identifier:
CAS number
121-57-6
Identifier:
IUPAC name
4-aminobenzenesulfonic acid
Identifier:
IUPAC name
Aluminium, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)azo]-1H-pyrazole-3-carboxylic acid complex
Identifier:
IUPAC name
aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate)
Identifier:
other: Molecular formula
C48H33AlN12O27S6
Identifier:
other: InChl
1S/C16H12N4O9S2.Al/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);/b18-17+;
Identifier:
other: InChl
1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
Identifier:
other: Molecular formula
C6H7NO3S
Identifier:
other: InChl
InChI=1/3C16H12N4O9S2.Al/c3*21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;/h3*1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);/q;;;+3/p-3
Identifier:
other: Molecular formula
Not applicable.
Identifier:
other: SMILES notation
S(c1ccc(N)cc1)(O)(=O)=O
Identifier:
other: SMILES notation
[Al+3].OC(=O)C1=NN(C(=O)C1N=Nc2ccc(cc2)S(=O)(=O)[O-])c3ccc(cc3)S(=O)(=O)O.OC(=O)C4=NN(C(=O)C4N=Nc5ccc(cc5)S(=O)(=O)[O-])c6ccc(cc6)S(=O)(=O)O.OC(=O)C7=NN(C(=O)C7N=Nc8ccc(cc8)S(=O)(=O)[O-])c9ccc(cc9)S(=O)(=O)O

Molecular and structural information

Molecular formula:
C48H33AlN12O27S6
Molecular weight:
1 429.19
SMILES notation:
C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)[O-].C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)[O-].C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)[O-].[Al+3]
InChl:
1S/3C16H12N4O9S2.Al/c3*21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;/h3*1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);/q;;;+3/p-3
Structural formula:
Chemical structure

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