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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as:

Molecular Formula

C₁₆H₁₁N₂NaO₄S

Molecular Weight

350.3 g/mol

InChI Key

HMWJVUNISIEXFR-FLNCGGNMSA-M

1 2D Structure

C.I. Acid Orange 20

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 Formula	C₁₆H₁₁N₂NaO₄S
Molecular Weight	350.3 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	350.03372229 g/mol
Monoisotopic Mass	350.03372229 g/mol
Topological Polar Surface Area	107 A^2
Heavy Atom Count	24
Formal Charge	0
Complexity	619
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2