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Reference substances

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General information

Inventory

EC number:
217-699-5
EC name:
Trisodium 5-hydroxy-1-(4-sulphophenyl)-4-(4-sulphophenylazo)pyrazole-3-carboxylate
CAS number:
1934-21-0

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Reference substance information

IUPAC name:
trisodium 5-oxo-1-(4-sulfonatophenyl)-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]-4,5-dihydro-1H-pyrazole-3-carboxylate
Synonyms
Names:
1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl) -4-[(4-sulfophenyl)azo]-, trisodium salt
1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-?(4-sulfophenyl)azo?-, trisodium salt
1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)azo]-, trisodium salt
Identifier:
CAS number
1934-21-0
Identifier:
CAS number
1934-21-0
Identifier:
IUPAC name
: trisodium 5-oxo-1-(4-sulfonatophenyl)-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]-4,5-dihydro-1H-pyrazole-3-carboxylate
Identifier:
IUPAC name
trisodium 5-oxo-1-(4-sulfonatophenyl)-4-[(E)-(4-sulfonatophenyl)diazenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate
Identifier:
IUPAC name
trisodium 5-oxo-1-(4-sulfonatophenyl)-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]-4,5-dihydro-1H-pyrazole-3-carboxylate
Identifier:
IUPAC name
trisodium 5-oxo-1-(4-sulfonatophenyl)-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]-4,5-dihydro-1H-pyrazole-3-carboxylate
Identifier:
other: Molecular formula
C16H9N4O9S2.3Na
Identifier:
other: SMILES notation
C1=CC(=CC=C1S(=O)(=O)O[Na])/N=N/C1=C(O)N(N=C1C(=O)O[Na])C1C=CC(=CC=1)S(=O)(O[Na])=O
Identifier:
other: InChl
InChI=1/3C16H12N4O9S2.3Na/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*1-8,21H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;;;3*+1/p-3
Identifier:
other: InChl
InChI=1/C16H12N4O9S2.3Na/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);;;/q;3*+1/p-3/b18-17+;;; AuxInfo=1/1/N:28,30,16,18,27,25,15,13,29,17,26,14,6,8,7,9,24,23,4,5,12,10,11,32,33,34,20,21,22,31,19;1;2;3/E:(1,2)(3,4)(5,6)(7,8)(22,23)(24,25,26)(27,28,29);;;/CRV:30.6,31.6;;;/rA:34Na+Na+Na+NNCCCCOO-OCCCCCCSOOO-NNCCCCCCSOOO-/rB:;;;s4;;s5s6;d-4s6;s8;d9;s9;d7;;s13;d-14;s15;s5d+16;d-13s17;s14;d19;d19;s19;s6;d+23;;s25;d-26;s27;s24d+28;d-25s29;s26;d31;d31;s31;/rC:0,-8.3763,0;3.0154,-8.3763,0;6.1148,-8.3763,0;16.9202,-12.3969,0;15.4961,-11.8944,0;16.9202,-9.884,0;15.4961,-10.3867,0;17.8416,-11.1405,0;19.3493,-11.1405,0;20.1033,-12.4807,0;20.1033,-9.8004,0;14.2399,-9.5489,0;11.5593,-13.067,0;11.727,-14.5749,0;13.1509,-15.2449,0;14.4073,-14.4073,0;14.2399,-12.8158,0;12.8158,-12.2295,0;10.4705,-15.4961,0;11.3919,-16.7528,0;9.5489,-14.2399,0;9.2139,-16.4177,0;17.4229,-8.4601,0;16.3339,-7.2875,0;18.8466,-4.0206,0;17.8416,-2.9318,0;16.3339,-3.2669,0;15.8312,-4.6907,0;16.8364,-5.8634,0;18.3441,-5.5283,0;18.2605,-1.4241,0;16.8364,-1.0052,0;19.7682,-1.9266,0;18.763,0,0;
Identifier:
other: InChl
InChI=1S/C16H12N4O9S2.3Na/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);;;/q;3*+1/p-3/b18-17+;;;
Identifier:
other: SMILES notation
[Na+].[Na+].[Na+].OS(=O)(=O)c1ccc(cc1)N=Nc3c(nn(c2ccc(cc2)S(O)(=O)=O)c3O)C([O-])=O.OS(=O)(=O)c1ccc(cc1)N=Nc3c(nn(c2ccc(cc2)S(O)(=O)=O)c3O)C([O-])=O.OS(=O)(=O)c1ccc(cc1)N=Nc3c(nn(c2ccc(cc2)S(O)(=O)=O)c3O)C([O-])=O
Identifier:
other: SMILES notation
[Na+].[Na+].[Na+].Oc1c(N=Nc2ccc(cc2)S(=O)(=O)[O-])c(nn1c3ccc(cc3)S(=O)(=O)[O-])C(=O)[O-]
Identifier:
other: SMILES notation
[Na+].[Na+].[Na+].[O-]C(=O)C1=NN(C(=O)C1\N=N\c1ccc(cc1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O
Identifier:
other: SMILES notation
[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)/N=N/C2C(=O)N(N=C2C([O-])=O)c3ccc(cc3)S([O-])(=O)=O
trisodium 5-hydroxy-1-(4-sulphophenyl)-4-(4-sulphophenylazo)pyrazole-3-carboxylate

CAS information

CAS number:
1934-21-0

Molecular and structural information

Molecular formula:
C16H12N4O9S2.3Na
Molecular weight:
ca. 535
SMILES notation:
C1=CC(=CC=C1NN=C2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChl:
InChI=1/3C16H12N4O9S2.3Na/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*1-8,21H, H,22,23)(H,24,25,26)(H,27,28,29);;;/q;;;3*+1/p-3
Structural formula:
Chemical structure