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84051-93-4 | 2-Naphthalenecarboxylicacid, 3-hydroxy-4-[2-(5-sulfo-1-naphthalenyl)diazenyl]-, calcium salt (1:1)
CAS No: 84051-93-4 Catalog No: AG004T7S MDL No:
Product Description
Catalog Number:
AG004T7S
Chemical Name:
2-Naphthalenecarboxylicacid, 3-hydroxy-4-[2-(5-sulfo-1-naphthalenyl)diazenyl]-, calcium salt (1:1)
CAS Number:
84051-93-4
Molecular Formula:
C21H12CaN2O6S
Molecular Weight:
460.4728
IUPAC Name:
calcium;5-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
InChI:
InChI=1S/C21H14N2O6S.Ca/c24-20-16(21(25)26)11-12-5-1-2-6-13(12)19(20)23-22-17-9-3-8-15-14(17)7-4-10-18(15)30(27,28)29;/h1-11,24H,(H,25,26)(H,27,28,29);/q;+2/p-2
InChI Key:
JAFWUJSHVAPNNP-UHFFFAOYSA-L
SMILES:
[O-]C(=O)c1cc2ccccc2c(c1O)N=Nc1cccc2c1cccc2S(=O)(=O)[O-].[Ca+2]
EC Number:
281-883-1
Properties
Complexity:
753
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
460.004g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
460.473g/mol
Monoisotopic Mass:
460.004g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
151A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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