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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Related Compounds

1-hydroxybenzotriazole;methanesulfonic acid
CID 23179795
[(1S)-2-amino-2-oxo-1-phenylethyl] 2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetate
CID 92845366
1-methylbenzotriazole-5-sulfonyl chloride
CID 83671062
magnesium bis(1-hydroxybenzotriazole-4-sulfonate)
CID 158563053
methyl 5-[[[2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetyl]amino]methyl]-2-methoxybenzoate
CID 75395651
argon;1-hydroxybenzotriazole
CID 87516361
1-hydroxy-N-(2H-tetrazol-5-ylmethyl)benzotriazol-5-amine
CID 122608290
N-(3-hydroxybenzotriazol-5-yl)acetamide
CID 57317283
N-[2-(difluoromethoxy)phenyl]-3-hydroxybenzotriazole-5-sulfonamide
CID 2123020
bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate
CID 142698795
3-[2-(1-hydroxybenzotriazol-5-yl)ethyl]-4H-1,2-oxazol-5-one
CID 152817740
6-chloro-1-hydroxybenzotriazole;phosphoric acid
CID 68660949

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).