Compound Summary for: CID 6093186

Molecular Formula: C12H9N2NaO5S   Molecular Weight: 316.265029   InChIKey: RBENMCXVZFIKFK-IRIIKGHASA-M
Compound Information
CID 6093186
Create Date: 2006-03-21
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 316.265029 [g/mol]
Molecular FormulaC12H9N2NaO5S
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count2
Exact Mass316.012987
MonoIsotopic Mass316.012987
Topological Polar Surface Area127
Heavy Atom Count21
Formal Charge0
Complexity564
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Descriptors
IUPAC Namesodium;4-[(2Z)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]benzenesulfonate
InChIInChI=1S/C12H10N2O5S.Na/c15-9-3-6-11(12(16)7-9)14-13-8-1-4-10(5-2-8)20(17,18)19;/h1-7,13,16H,(H,17,18,19);/q;+1/p-1/b14-11-;
InChIKeyRBENMCXVZFIKFK-IRIIKGHASA-M
Canonical SMILESC1=CC(=CC=C1NN=C2C=CC(=O)C=C2O)S(=O)(=O)[O-].[Na+]
Isomeric SMILESC1=CC(=CC=C1N/N=C\2/C=CC(=O)C=C2O)S(=O)(=O)[O-].[Na+]
Old Version Substance Information