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Chemistry

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Also known as: Potassium guaiacolsulfonate hemihydrate, Potassium 4-guaiacolsulfonate hemihydrate, Potassium 4-hydroxy-3-methoxybenzenesulfonate hemihydrate, 3qsr9rw0v3, Potassium guaiacolsulfonate hydrate, S5799

Molecular Formula

C₁₄H₁₆K₂O₁₁S₂

Molecular Weight

502.6 g/mol

InChI Key

AHTXUEDLGSAAMV-UHFFFAOYSA-L

FDA UNII

3QSR9RW0V3

Guaiacolsulfonate is an aromatic sulfonic acid. Potassium guaiacolsulfonate salt is an expectorant that thins the mucus in the lungs and reduces chest congestion.

1 2D Structure

Potassium Guaiacolsulfonate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dipotassium;4-hydroxy-3-methoxybenzenesulfonate;hydrate

2.1.2 InChI

InChI=1S/2C7H8O5S.2K.H2O/c2*1-12-7-4-5(13(9,10)11)2-3-6(7)8;;;/h2*2-4,8H,1H3,(H,9,10,11);;;1H2/q;;2*+1;/p-2

2.1.3 InChI Key

AHTXUEDLGSAAMV-UHFFFAOYSA-L

2.1.4 Canonical SMILES

COC1=C(C=CC(=C1)S(=O)(=O)[O-])O.COC1=C(C=CC(=C1)S(=O)(=O)[O-])O.O.[K+].[K+]

2.2 Other Identifiers

2.2.1 UNII

3QSR9RW0V3

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Guaiacolsulfonate Potassium

2. Guaiacolsulfonic Acid

3. Guaiacolsulfonic Acid, Monopotassium Salt

4. Thiocol

2.3.2 Depositor-Supplied Synonyms

1. Potassium Guaiacolsulfonate Hemihydrate

2. Potassium 4-guaiacolsulfonate Hemihydrate

3. Potassium 4-hydroxy-3-methoxybenzenesulfonate Hemihydrate

4. 3qsr9rw0v3

5. Potassium Guaiacolsulfonate Hydrate

6. S5799

7. Q27257914

8. Potassium 4-hydroxy-3-methoxybenzenesulfonate Hydrate

9. Monopotassium 4-hydroxy-3-methoxybenzenesulfonate Hemihydrate

10. Monopotassium 4-hydroxy-3-methoxybenzenesulphonate Hemihydrate

11. 4-hydroxy-3-methoxybenzenesulfonic Acid Monopotassium Salt Hemihydrate

2.4 Create Date

2014-04-09

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₆K₂O₁₁S₂
Molecular Weight	502.6 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	2
Exact Mass	501.9408166 g/mol
Monoisotopic Mass	501.9408166 g/mol
Topological Polar Surface Area	191 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	241
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	5