Rose Bengal

Synopsis, Chemistry

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Also known as: 24545-87-7, Nsc10463, Nsc-10463

Molecular Formula

C₂₀H₄Cl₄I₄KO₅+

Molecular Weight

1012.8 g/mol

InChI Key

HEKUWZHTTIADFX-UHFFFAOYSA-N

1 2D Structure

Rose Bengal

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

potassium;2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid

2.1.2 InChI

InChI=1S/C20H4Cl4I4O5.K/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;/h1-2,29H,(H,31,32);/q;+1

2.1.3 InChI Key

HEKUWZHTTIADFX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)O)I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)O.[K+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 24545-87-7

2. Nsc10463

3. Nsc-10463

2.3 Create Date

2008-02-29

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₄Cl₄I₄KO₅+
Molecular Weight	1012.8 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	1012.4599 g/mol
Monoisotopic Mass	1010.4629 g/mol
Topological Polar Surface Area	83.8 Å²
Heavy Atom Count	34
Formal Charge	1
Complexity	988
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2