potassium;4-hydroxy-3-methoxybenzenesulfonate;hydrate

C7H9KO6S — CID 102601439

IUPACpotassium;4-hydroxy-3-methoxybenzenesulfonate;hydrate
SMILESCOc1cc(S(=O)(=O)[O-])ccc1O.O.[K+]
InChIInChI=1S/C7H8O5S.K.H2O/c1-12-7-4-5(13(9,10)11)2-3-6(7)8;;/h2-4,8H,1H3,(H,9,10,11);;1H2/q;+1;/p-1
InChIKeyUZXRQGSKGNYWCP-UHFFFAOYSA-M
MW260.31 g/mol
LogP-3.52
Rot. Bonds2

About potassium;4-hydroxy-3-methoxybenzenesulfonate;hydrate

potassium;4-hydroxy-3-methoxybenzenesulfonate;hydrate (PubChem CID 102601439) has the molecular formula C7H9KO6S and a molecular weight of 260.31 g/mol. Its IUPAC name is potassium;4-hydroxy-3-methoxybenzenesulfonate;hydrate.

Molecular Properties

Compound Namepotassium;4-hydroxy-3-methoxybenzenesulfonate;hydrate
PubChem CID102601439
Molecular FormulaC7H9KO6S
Molecular Weight260.31 g/mol
Exact Mass259.98
IUPAC Namepotassium;4-hydroxy-3-methoxybenzenesulfonate;hydrate
SMILESCOc1cc(S(=O)(=O)[O-])ccc1O.O.[K+]
InChIInChI=1S/C7H8O5S.K.H2O/c1-12-7-4-5(13(9,10)11)2-3-6(7)8;;/h2-4,8H,1H3,(H,9,10,11);;1H2/q;+1;/p-1
InChIKeyUZXRQGSKGNYWCP-UHFFFAOYSA-M
XLogP-3.52
TPSA118.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-3.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium;4-hydroxy-3-methoxybenzenesulfonate;hydrate?
The IUPAC name of potassium;4-hydroxy-3-methoxybenzenesulfonate;hydrate (CID 102601439) is potassium;4-hydroxy-3-methoxybenzenesulfonate;hydrate.
What is the SMILES notation for potassium;4-hydroxy-3-methoxybenzenesulfonate;hydrate?
The canonical SMILES for potassium;4-hydroxy-3-methoxybenzenesulfonate;hydrate is COc1cc(S(=O)(=O)[O-])ccc1O.O.[K+].
What is the InChIKey of potassium;4-hydroxy-3-methoxybenzenesulfonate;hydrate?
The InChIKey is UZXRQGSKGNYWCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O5S.K.H2O/c1-12-7-4-5(13(9,10)11)2-3-6(7)8;;/h2-4,8H,1H3,(H,9,10,11);;1H2/q;+1;/p-1.
What are the key properties of potassium;4-hydroxy-3-methoxybenzenesulfonate;hydrate?
potassium;4-hydroxy-3-methoxybenzenesulfonate;hydrate has a molecular weight of 260.31 g/mol, XLogP of -3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;4-hydroxy-3-methoxybenzenesulfonate;hydrate is sourced from PubChem (CID 102601439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).