1-hydroxybenzotriazole;methanesulfonic acid

C7H9N3O4S — CID 23179795

IUPAC1-hydroxybenzotriazole;methanesulfonic acid
SMILESCS(=O)(=O)O.On1nnc2ccccc21
InChIInChI=1S/C6H5N3O.CH4O3S/c10-9-6-4-2-1-3-5(6)7-8-9;1-5(2,3)4/h1-4,10H;1H3,(H,2,3,4)
InChIKeyFPKYNHRFGQGKRO-UHFFFAOYSA-N
MW231.23 g/mol
LogP0.17
Rot. Bonds

About 1-hydroxybenzotriazole;methanesulfonic acid

1-hydroxybenzotriazole;methanesulfonic acid (PubChem CID 23179795) has the molecular formula C7H9N3O4S and a molecular weight of 231.23 g/mol. Its IUPAC name is 1-hydroxybenzotriazole;methanesulfonic acid.

Molecular Properties

Compound Name1-hydroxybenzotriazole;methanesulfonic acid
PubChem CID23179795
Molecular FormulaC7H9N3O4S
Molecular Weight231.23 g/mol
Exact Mass231.03
IUPAC Name1-hydroxybenzotriazole;methanesulfonic acid
SMILESCS(=O)(=O)O.On1nnc2ccccc21
InChIInChI=1S/C6H5N3O.CH4O3S/c10-9-6-4-2-1-3-5(6)7-8-9;1-5(2,3)4/h1-4,10H;1H3,(H,2,3,4)
InChIKeyFPKYNHRFGQGKRO-UHFFFAOYSA-N
XLogP0.17
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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potassium 1-hydroxybenzotriazole-5-sulfonate
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N-ethylbenzotriazol-1-amine
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Frequently Asked Questions

What is the IUPAC name of 1-hydroxybenzotriazole;methanesulfonic acid?
The IUPAC name of 1-hydroxybenzotriazole;methanesulfonic acid (CID 23179795) is 1-hydroxybenzotriazole;methanesulfonic acid.
What is the SMILES notation for 1-hydroxybenzotriazole;methanesulfonic acid?
The canonical SMILES for 1-hydroxybenzotriazole;methanesulfonic acid is CS(=O)(=O)O.On1nnc2ccccc21.
What is the InChIKey of 1-hydroxybenzotriazole;methanesulfonic acid?
The InChIKey is FPKYNHRFGQGKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O.CH4O3S/c10-9-6-4-2-1-3-5(6)7-8-9;1-5(2,3)4/h1-4,10H;1H3,(H,2,3,4).
What are the key properties of 1-hydroxybenzotriazole;methanesulfonic acid?
1-hydroxybenzotriazole;methanesulfonic acid has a molecular weight of 231.23 g/mol, XLogP of 0.17, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybenzotriazole;methanesulfonic acid is sourced from PubChem (CID 23179795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).