2H-benzotriazole-4-sulfonic acid

C6H5N3O3S — CID 6409780

IUPAC2H-benzotriazole-4-sulfonic acid
SMILESO=S(=O)(O)c1cccc2n[nH]nc12
InChIInChI=1S/C6H5N3O3S/c10-13(11,12)5-3-1-2-4-6(5)8-9-7-4/h1-3H,(H,7,8,9)(H,10,11,12)
InChIKeyWVKWKEWFTVEVCF-UHFFFAOYSA-N
MW199.19 g/mol
LogP0.20
Rot. Bonds1

About 2H-benzotriazole-4-sulfonic acid

2H-benzotriazole-4-sulfonic acid (PubChem CID 6409780) has the molecular formula C6H5N3O3S and a molecular weight of 199.19 g/mol. Its IUPAC name is 2H-benzotriazole-4-sulfonic acid.

Molecular Properties

Compound Name2H-benzotriazole-4-sulfonic acid
PubChem CID6409780
Molecular FormulaC6H5N3O3S
Molecular Weight199.19 g/mol
Exact Mass199.01
IUPAC Name2H-benzotriazole-4-sulfonic acid
SMILESO=S(=O)(O)c1cccc2n[nH]nc12
InChIInChI=1S/C6H5N3O3S/c10-13(11,12)5-3-1-2-4-6(5)8-9-7-4/h1-3H,(H,7,8,9)(H,10,11,12)
InChIKeyWVKWKEWFTVEVCF-UHFFFAOYSA-N
XLogP0.20
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.19
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2H-benzotriazole-4-sulfonic acid?
The IUPAC name of 2H-benzotriazole-4-sulfonic acid (CID 6409780) is 2H-benzotriazole-4-sulfonic acid.
What is the SMILES notation for 2H-benzotriazole-4-sulfonic acid?
The canonical SMILES for 2H-benzotriazole-4-sulfonic acid is O=S(=O)(O)c1cccc2n[nH]nc12.
What is the InChIKey of 2H-benzotriazole-4-sulfonic acid?
The InChIKey is WVKWKEWFTVEVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O3S/c10-13(11,12)5-3-1-2-4-6(5)8-9-7-4/h1-3H,(H,7,8,9)(H,10,11,12).
What are the key properties of 2H-benzotriazole-4-sulfonic acid?
2H-benzotriazole-4-sulfonic acid has a molecular weight of 199.19 g/mol, XLogP of 0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole-4-sulfonic acid is sourced from PubChem (CID 6409780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).