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Details

Stereochemistry ACHIRAL
Molecular Formula C18H14ClN2O4S.Na
Molecular Weight 412.823
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of PIGMENT ORANGE 46

SMILES

[Na+].CCC1=CC(\N=N\C2=C3C=CC=CC3=CC=C2O)=C(C=C1Cl)S([O-])(=O)=O

InChI

InChIKey=UWIFGBJXYYEESZ-ANVLNOONSA-M
InChI=1S/C18H15ClN2O4S.Na/c1-2-11-9-15(17(10-14(11)19)26(23,24)25)20-21-18-13-6-4-3-5-12(13)7-8-16(18)22;/h3-10,22H,2H2,1H3,(H,23,24,25);/q;+1/p-1/b21-20+;

HIDE SMILES / InChI

Molecular Formula Na
Molecular Weight 22.98976928
Charge 1
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C18H14ClN2O4S
Molecular Weight 389.833
Charge -1
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
48J196026J
Record Status Validated (UNII)
Record Version