P,P'-((3,3'-DICHLORO(1,1'-BIPHENYL)-4,4'-DIYL)BIS(AZO(2-ACETYL-1-OXOETHYLENE)IMINO))BIS(BENZENESULPHONIC) ACID, POTAS- SIUM SALT

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Keyword(s): Food Contact Chemicals
Molecule Category Free-form

Structure

InChI Key DTRZVOVIXBJGOG-UHFFFAOYSA-N
Smiles CC(=O)C(C(=O)NC1=CC=C(C=C1)S(=O)(=O)O)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=C(C=C4)S(=O)(=O)O)Cl)Cl.[K+]
InChI
InChI=1S/C32H26Cl2N6O10S2.K/c1-17(41)29(31(43)35-21-5-9-23(10-6-21)51(45,46)47)39-37-27-13-3-19(15-25(27)33)20-4-14-28(26(34)16-20)38-40-30(18(2)42)32(44)36-22-7-11-24(12-8-22)52(48,49)50;/h3-16,29-30H,1-2H3,(H,35,43)(H,36,44)(H,45,46,47)(H,48,49,50);/q;+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H26Cl2KN6O10S2+
Molecular Weight 827.02
AlogP 3.52
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 250.52
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 84100-30-1
NORMAN SUSDAT
PubChem 91844630
CONTENTS