(4Z)-4-[(2-chloro-3-methyl-4-sulfophenyl)hydrazono]-3-oxo-3,4-dihydronaphthalene-2-carboxylic acid(CAS No. 5463-51-4)

Details:

【Name】
(4Z)-4-[(2-chloro-3-methyl-4-sulfophenyl)hydrazono]-3-oxo-3,4-dihydronaphthalene-2-carboxylic acid
【Iupac name】
4-[(2-chloro-3-methyl-4-sulfophenyl)hydrazinylidene]-3-oxonaphthalene-2-
carboxylic acid
【CAS Registry number】
5463-51-4
【Synonyms】
NSC16087
AC1O3EQ6
5463-51-4
4-((2-chloro-3-methyl-4-sulfophenyl)diazenyl)-3-hydroxy-2-naphthoic acid
4-[(2-chloro-3-methyl-4-sulfophenyl)hydrazinylidene]-3-oxonaphthalene-2-carboxylic acid
【Molecular Formula】
C18H13ClN2O6S (Products with the same molecular formula)
【Molecular Weight】
420.8236
【Inchi】
InChI=1/C18H13ClN2O6S/c1-9-14(28(25,26)27)7-6-13(15(9)19)20-21-16-11-5-3-2-4-10(11)8-12(17(16)22)18(23)24/h2-8,20H,1H3,(H,23,24)(H,25,26,27)/b21-16-
【Canonical SMILES】
CC1=C(C=CC(=C1Cl)NN=C2C3=CC=CC=C3C=C(C2=O)C(=O)O)S(=O)(=O)O
【MOL File】
5463-51-4.mol
Chemical and Physical Properties
【Density】
1.59g/cm3
【Boiling Point】
°Cat760mmHg
【Refractive Index】
1.695
【Flash Point】
°C
【Computed Properties】
Molecular Weight:420.82362 [g/mol]
Molecular Formula:C18H13ClN2O6S
XLogP3-AA:3.7
H-Bond Donor:3
H-Bond Acceptor:8
Rotatable Bond Count:4
Tautomer Count:4
Exact Mass:420.018285
MonoIsotopic Mass:420.018285
Topological Polar Surface Area:142
Heavy Atom Count:28
Formal Charge:0
Complexity:818
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:7
Feature 3D Donor Count:1
Feature 3D Anion Count:3
Feature 3D Ring Count:3
Effective Rotor Count:4
Conformer Sampling RMSD:0.8
CID Conformer Count:10