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6359-86-0

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Basic Information
CAS No.: 6359-86-0
Name: Mordant Orange 3
Molecular Structure:
Molecular Structure of 6359-86-0 (Mordant Orange 3)
Formula: C16H13N5O7S.Na
Molecular Weight: 442.35
Synonyms: Benzenesulfonicacid, 4-[4,5-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]-,monosodium salt (9CI);C.I. Mordant Orange 3 (8CI);C.I. 18840;Chrome FastOrange 2RL;Java Chrome Orange GR;Java Unichrome Orange GR;Mordant Orange 3;
EINECS: 228-811-7
PSA: 194.40000
LogP: 4.42360
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    Mordant orange 3

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Specification

This chemical is called Mordant Orange 3, and its systematic name is Benzenesulfonic acid, 4-(4,5-dihydro-4-(2-(2-hydroxy-5-nitrophenyl)diazenyl)-3-methyl-5-oxo-1H-pyrazol-1-yl)-, sodium salt (1:1). With the molecular formula of C16H13N5O7S.Na, its molecular weight is 442.35. The CAS registry number of this chemical is 6359-86-0.

Other characteristics of the Mordant Orange 3 can be summarised as followings: (1)Molecular Weight 441.35055 [g/mol]; (2)Molecular Formula C16H12N5NaO7S; (3)H-Bond Donor: 1; (4)H-Bond Acceptor: 10; (5)Rotatable Bond Count: 3; (6)Tautomer Count: 15; (7)Exact Mass: 441.035513; (8)MonoIsotopic Mass: 441.035513; (9)Topological Polar Surface Area: 186; (10)Heavy Atom Count: 30; (11)Formal Charge: 0; (12)Complexity: 949; (13)Isotope Atom Count: 0; (14)Defined Atom StereoCenter Count: 0; (15)Undefined Atom StereoCenter Count: 1; (16)Defined Bond StereoCenter Count: 1; (17)Undefined Bond StereoCenter Count: 0; (18)Covalently-Bonded Unit Count: 2.

You can still convert the following datas into molecular structure:
1.Canonical SMILES: CC1=NN(C(=O)C1NN=C2C=C(C=CC2=O)[N+](=O)[O-])C3=CC=C(C=C3)S(=O)(=O)[O-].[Na+]
2.Isomeric SMILES: CC1=NN(C(=O)C1N/N=C/2\C=C(C=CC2=O)[N+](=O)[O-])C3=CC=C(C=C3)S(=O)(=O)[O-].[Na+]
3.InChI: InChI=1S/C16H13N5O7S.Na/c1-9-15(18-17-13-8-11(21(24)25)4-7-14(13)22)16(23)20(19-9)10-2-5-12(6-3-10)29(26,27)28;/h2-8,15,18H,1H3,(H,26,27,28);/q;+1/p-1/b17-13+;