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Details

Stereochemistry ACHIRAL
Molecular Formula C22H12N4O13S4.4Na
Molecular Weight 760.569
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of PONCEAU S

SMILES

[Na+].[Na+].[Na+].[Na+].OC1=C(\N=N\C2=C(C=C(C=C2)\N=N\C3=CC=C(C=C3)S([O-])(=O)=O)S([O-])(=O)=O)C4=C(C=C(C=C4)S([O-])(=O)=O)C=C1S([O-])(=O)=O

InChI

InChIKey=KQHKSGRIBYJYFX-WNDMICSESA-J
InChI=1S/C22H16N4O13S4.4Na/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30;;;;/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;;/q;4*+1/p-4/b24-23+,26-25+;;;;

HIDE SMILES / InChI

Molecular Formula C22H12N4O13S4
Molecular Weight 668.61
Charge -4
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 2
Optical Activity NONE

Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
MOL RATIO 4 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
T1C2UGS05F
Record Status Validated (UNII)
Record Version