3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzenesulfonic acid

C16H17N3O4S — CID 19844400

IUPAC3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzenesulfonic acid
SMILESCC(C)(C)c1cc(S(=O)(=O)O)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C16H17N3O4S/c1-16(2,3)11-8-10(24(21,22)23)9-14(15(11)20)19-17-12-6-4-5-7-13(12)18-19/h4-9,20H,1-3H3,(H,21,22,23)
InChIKeyAKRJADUJSHEIDZ-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.67
Rot. Bonds2

About 3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzenesulfonic acid

3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzenesulfonic acid (PubChem CID 19844400) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzenesulfonic acid
PubChem CID19844400
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzenesulfonic acid
SMILESCC(C)(C)c1cc(S(=O)(=O)O)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C16H17N3O4S/c1-16(2,3)11-8-10(24(21,22)23)9-14(15(11)20)19-17-12-6-4-5-7-13(12)18-19/h4-9,20H,1-3H3,(H,21,22,23)
InChIKeyAKRJADUJSHEIDZ-UHFFFAOYSA-N
XLogP2.67
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Sodium Benzotriazolyl Butylphenol Sulfonate
CID 23690892
2-(Benzotriazol-2-yl)-4-methyl-6-(2-methylbutan-2-yl)phenol
CID 13580827
2-(2'-Hydroxy-3'-tert-butyl-5'-methyphenyl)benzotriazole
CID 15567893
3-(Benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid
CID 9863086
[2-(Benzotriazol-2-yl)-6-prop-2-enyl-4-(2,4,4-trimethylpentan-2-yl)phenyl] benzenesulfonate
CID 17837177
2-(2H-1,2,3-benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl benzenesulfonate
CID 20528001
Sodium 2-(benzotriazol-2-yl)-6-butan-2-yl-4-sulfophenolate
CID 102057290
2-(Benzotriazol-2-yl)-6-tert-butyl-4-(2,2-dimethylpropyl)phenol
CID 134912355
Sodium 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid
CID 57494948
Benzenesulfonic acid;2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 170854294
[2-(Benzotriazol-2-yl)-6-butan-2-yl-4-tert-butylphenyl] 3-aminobenzenesulfonate
CID 329032
2-(2H-benzotriazol-2-yl)-6-(2,4,4-trimethylpentan-2-yl)phenol
CID 1859323

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzenesulfonic acid?
The IUPAC name of 3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzenesulfonic acid (CID 19844400) is 3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzenesulfonic acid is CC(C)(C)c1cc(S(=O)(=O)O)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of 3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzenesulfonic acid?
The InChIKey is AKRJADUJSHEIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-16(2,3)11-8-10(24(21,22)23)9-14(15(11)20)19-17-12-6-4-5-7-13(12)18-19/h4-9,20H,1-3H3,(H,21,22,23).
What are the key properties of 3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzenesulfonic acid?
3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzenesulfonic acid has a molecular weight of 347.40 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 19844400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).