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2D Structure
Also known as:
Molecular Formula
C16H11N2NaO4S
Molecular Weight
350.3  g/mol
InChI Key
HMWJVUNISIEXFR-FLNCGGNMSA-M

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
sodium;4-[(2E)-2-(4-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate
2.1.2 InChI
InChI=1S/C16H12N2O4S.Na/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22;/h1-10,17H,(H,20,21,22);/q;+1/p-1/b18-15+;
2.1.3 InChI Key
HMWJVUNISIEXFR-FLNCGGNMSA-M
2.1.4 Canonical SMILES
C1=CC=C2C(=O)C=CC(=NNC3=CC=C(C=C3)S(=O)(=O)[O-])C2=C1.[Na+]
2.1.5 Isomeric SMILES
C1=CC=C2C(=O)C=C/C(=N\NC3=CC=C(C=C3)S(=O)(=O)[O-])/C2=C1.[Na+]
2.2 Create Date
2008-02-05
3 Chemical and Physical Properties
Molecular Weight 350.3 g/mol
Molecular Formula C16H11N2NaO4S
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass350.03372229 g/mol
Monoisotopic Mass350.03372229 g/mol
Topological Polar Surface Area107 A^2
Heavy Atom Count24
Formal Charge0
Complexity619
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2