potassium 1-hydroxybenzotriazole-5-sulfonate

C6H4KN3O4S — CID 157234780

IUPACpotassium 1-hydroxybenzotriazole-5-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(c1)nnn2O.[K+]
InChIInChI=1S/C6H5N3O4S.K/c10-9-6-2-1-4(14(11,12)13)3-5(6)7-8-9;/h1-3,10H,(H,11,12,13);/q;+1/p-1
InChIKeyAUMVVNRZMFUTCS-UHFFFAOYSA-M
MW253.28 g/mol
LogP-3.42
Rot. Bonds1

About potassium 1-hydroxybenzotriazole-5-sulfonate

potassium 1-hydroxybenzotriazole-5-sulfonate (PubChem CID 157234780) has the molecular formula C6H4KN3O4S and a molecular weight of 253.28 g/mol. Its IUPAC name is potassium 1-hydroxybenzotriazole-5-sulfonate.

Molecular Properties

Compound Namepotassium 1-hydroxybenzotriazole-5-sulfonate
PubChem CID157234780
Molecular FormulaC6H4KN3O4S
Molecular Weight253.28 g/mol
Exact Mass252.96
IUPAC Namepotassium 1-hydroxybenzotriazole-5-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(c1)nnn2O.[K+]
InChIInChI=1S/C6H5N3O4S.K/c10-9-6-2-1-4(14(11,12)13)3-5(6)7-8-9;/h1-3,10H,(H,11,12,13);/q;+1/p-1
InChIKeyAUMVVNRZMFUTCS-UHFFFAOYSA-M
XLogP-3.42
TPSA108.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-3.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 1-hydroxybenzotriazole-5-sulfonate?
The IUPAC name of potassium 1-hydroxybenzotriazole-5-sulfonate (CID 157234780) is potassium 1-hydroxybenzotriazole-5-sulfonate.
What is the SMILES notation for potassium 1-hydroxybenzotriazole-5-sulfonate?
The canonical SMILES for potassium 1-hydroxybenzotriazole-5-sulfonate is O=S(=O)([O-])c1ccc2c(c1)nnn2O.[K+].
What is the InChIKey of potassium 1-hydroxybenzotriazole-5-sulfonate?
The InChIKey is AUMVVNRZMFUTCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5N3O4S.K/c10-9-6-2-1-4(14(11,12)13)3-5(6)7-8-9;/h1-3,10H,(H,11,12,13);/q;+1/p-1.
What are the key properties of potassium 1-hydroxybenzotriazole-5-sulfonate?
potassium 1-hydroxybenzotriazole-5-sulfonate has a molecular weight of 253.28 g/mol, XLogP of -3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-hydroxybenzotriazole-5-sulfonate is sourced from PubChem (CID 157234780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).