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Diss Factsheets

Reference substances

Reference substances

IUPAC name:
calcium 4-chloro-5-methyl-2-{2-[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl}benzene-1-sulfonate

Inventory

EC number:
403-530-4
EC name:
Calcium 4-chloro-2-(5-hydroxy-3-methyl-1-(3-sulfonatophenyl)pyrazol-4-ylazo)-5-methylbenzenesulfonate
CAS number:
-
Description:
PV-ECHTGELB HGR
CAS number:
129423-54-7
Synonyms
Names:
Identifier:
IUPAC name
Calcium 4-chloro-2-(5-hydroxy-3-methyl-1-(3-sulfonatophenyl)pyrazol-4-ylazo)-5-methylbenzenesulfonate
Identifier:
IUPAC name
calcium 4-chloro-2-(5-hydroxy-3-methyl-1-(3-sulfonatophenyl) pyrazol-4-ylazo) -5-methylbenzenesulfonate
Identifier:
IUPAC name
calcium 4-chloro-2-(5-hydroxy-3-methyl-1-(3-sulfonatophenyl)pyrazol-4-ylazo)-5-methylbenzenesulfonate
Identifier:
IUPAC name
calcium 4-chloro-2-(5-hydroxy-3-methyl-1-(3-sulfonatophenyl)pyrazol-4-ylazo)-5-methylbenzenesulfonate
Identifier:
IUPAC name
calcium 4-chloro-5-methyl-2-{2-[3-methyl-5-oxo-1-(3-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl}benzene-1-sulfonate
Identifier:
IUPAC name
calcium 4-chloro-5-methyl-2-{2-[3-methyl-5-oxo-1-(3-sulfophenyl)-4,5-dihydro-1Hpyrazol-4-yl]diazen-1-yl}benzene-1-sulfonate
Identifier:
other: InChl
InChI=1/C17H15ClN4O7S2.Ca/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11) 30(24,25)26;/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29);/q;+2/p-2/b20-19+;
Identifier:
other: SMILES notation
[Ca+2].[O-]S(=O)(=O)c3cc(C)c(Cl)cc3/N=N/C2C(\C)=N/N(c1cc(ccc1)S([O-])(=O)=O)C2=O
Identifier:
other: Molecular formula
C17H13ClN4O7S2Ca
Identifier:
other: Molecular formula
C17H15ClN4O7S2.Ca
Identifier:
other: InChl
InChI=1/C17H15ClN4O7S2.Ca/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11) 30(24,25)26;/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29);/q;+2/p-2/b20-19+
Identifier:
other: InChl
InChI=1/C17H15ClN4O7S2.Ca/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11) 30(24,25)26;/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29);/q;+2/p-2/b20-19+;
Identifier:
other: SMILES notation
[Ca+2].[O-]S(=O)(=O)c3cc(C)c(Cl)cc3/N=N/c1c(O)n(nc1C)c2cc(ccc2)S([O-])(=O)=O
calcium 4-chloro-5-methyl-2-{2-[3-methyl-5-oxo-1-(3-sulfonatophenyl) -4,5-dihydro-1H-pyrazol-4-yl]diazen1-yl}benzene-1-sulfonate

Molecular and structural information

Molecular formula:
C17H13CaClN4O7S2
Molecular weight:
ca. 524.97
SMILES notation:
[Ca+2].[O-]S(=O)(=O)c3cc(C)c(Cl)cc3/N=N/C2C(\C)=N/N(c1cc(ccc1)S([O-])(=O)=O)C2=O
InChl:
InChI=1/C17H15ClN4O7S2.Ca/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11) 30(24,25)26;/h3-8,16H,1-2H3,(H,24,25,26) (H,27,28,29);/q;+2/p-2/b20-19+;
Structural formula:
Chemical structure

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