3-hydroxybenzotriazole-5-sulfonic acid

C6H5N3O4S — CID 10965894

IUPAC3-hydroxybenzotriazole-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc2nnn(O)c2c1
InChIInChI=1S/C6H5N3O4S/c10-9-6-3-4(14(11,12)13)1-2-5(6)7-8-9/h1-3,10H,(H,11,12,13)
InChIKeyVCJOUWZOYVYQME-UHFFFAOYSA-N
MW215.19 g/mol
LogP-0.08
Rot. Bonds1

About 3-hydroxybenzotriazole-5-sulfonic acid

3-hydroxybenzotriazole-5-sulfonic acid (PubChem CID 10965894) has the molecular formula C6H5N3O4S and a molecular weight of 215.19 g/mol. Its IUPAC name is 3-hydroxybenzotriazole-5-sulfonic acid.

Molecular Properties

Compound Name3-hydroxybenzotriazole-5-sulfonic acid
PubChem CID10965894
Molecular FormulaC6H5N3O4S
Molecular Weight215.19 g/mol
Exact Mass215.00
IUPAC Name3-hydroxybenzotriazole-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc2nnn(O)c2c1
InChIInChI=1S/C6H5N3O4S/c10-9-6-3-4(14(11,12)13)1-2-5(6)7-8-9/h1-3,10H,(H,11,12,13)
InChIKeyVCJOUWZOYVYQME-UHFFFAOYSA-N
XLogP-0.08
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.19
LogP ≤ 5-0.08
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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxybenzotriazole-5-sulfonic acid?
The IUPAC name of 3-hydroxybenzotriazole-5-sulfonic acid (CID 10965894) is 3-hydroxybenzotriazole-5-sulfonic acid.
What is the SMILES notation for 3-hydroxybenzotriazole-5-sulfonic acid?
The canonical SMILES for 3-hydroxybenzotriazole-5-sulfonic acid is O=S(=O)(O)c1ccc2nnn(O)c2c1.
What is the InChIKey of 3-hydroxybenzotriazole-5-sulfonic acid?
The InChIKey is VCJOUWZOYVYQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O4S/c10-9-6-3-4(14(11,12)13)1-2-5(6)7-8-9/h1-3,10H,(H,11,12,13).
What are the key properties of 3-hydroxybenzotriazole-5-sulfonic acid?
3-hydroxybenzotriazole-5-sulfonic acid has a molecular weight of 215.19 g/mol, XLogP of -0.08, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybenzotriazole-5-sulfonic acid is sourced from PubChem (CID 10965894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).