DISODIUM 4-[[4-[(SULPHONATOMETHYL)AMINO]PHENYL]AZO]BENZENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key NMFOJQBHWJIIEY-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(C=C2)NCS(=O)(=O)[O-])C=C1
InChI
InChI=1/C13H13N3O6S2.2Na/c17-23(18,19)9-14-10-1-3-11(4-2-10)15-16-12-5-7-13(8-6-12)24(20,21)22;;/h1-8,14H,9H2,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H13N3O6S2
Molecular Weight 414.99
AlogP -4.07
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 151.15
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 66104-43-6
NORMAN SUSDAT
PubChem 11970546
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