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85605-12-5 | Benzenesulfonic acid,2-chloro-5-[2-[4,5-dihydro-3-methyl-5-oxo-1-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-,calcium salt (1:1)
CAS No: 85605-12-5 Catalog No: AG004QHD MDL No:
Product Description
Catalog Number:
AG004QHD
Chemical Name:
Benzenesulfonic acid,2-chloro-5-[2-[4,5-dihydro-3-methyl-5-oxo-1-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-,calcium salt (1:1)
CAS Number:
85605-12-5
Molecular Formula:
C16H11CaClN4O7S2
Molecular Weight:
510.9421
IUPAC Name:
calcium;2-chloro-5-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
InChI:
InChI=1S/C16H13ClN4O7S2.Ca/c1-9-15(19-18-10-5-6-13(17)14(7-10)30(26,27)28)16(22)21(20-9)11-3-2-4-12(8-11)29(23,24)25;/h2-8,15H,1H3,(H,23,24,25)(H,26,27,28);/q;+2/p-2
InChI Key:
UBBVWJHXZPOXOJ-UHFFFAOYSA-L
SMILES:
CC1=NN(C(=O)C1N=Nc1ccc(c(c1)S(=O)(=O)[O-])Cl)c1cccc(c1)S(=O)(=O)[O-].[Ca+2]
EC Number:
287-903-5
Properties
Complexity:
915
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
509.938g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
510.933g/mol
Monoisotopic Mass:
509.938g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
189A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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