4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol

C18H13N3O5S — CID 139838899

IUPAC4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol
SMILESO=S(=O)(c1ccccc1)c1ccc2nn(-c3ccc(O)c(O)c3O)nc2c1
InChIInChI=1S/C18H13N3O5S/c22-16-9-8-15(17(23)18(16)24)21-19-13-7-6-12(10-14(13)20-21)27(25,26)11-4-2-1-3-5-11/h1-10,22-24H
InChIKeyOQTYERHOAVRLIX-UHFFFAOYSA-N
MW383.39 g/mol
LogP2.37
Rot. Bonds3

About 4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol

4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol (PubChem CID 139838899) has the molecular formula C18H13N3O5S and a molecular weight of 383.39 g/mol. Its IUPAC name is 4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol
PubChem CID139838899
Molecular FormulaC18H13N3O5S
Molecular Weight383.39 g/mol
Exact Mass383.06
IUPAC Name4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol
SMILESO=S(=O)(c1ccccc1)c1ccc2nn(-c3ccc(O)c(O)c3O)nc2c1
InChIInChI=1S/C18H13N3O5S/c22-16-9-8-15(17(23)18(16)24)21-19-13-7-6-12(10-14(13)20-21)27(25,26)11-4-2-1-3-5-11/h1-10,22-24H
InChIKeyOQTYERHOAVRLIX-UHFFFAOYSA-N
XLogP2.37
TPSA125.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid
CID 139839177
2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide
CID 139839180
2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide
CID 139838978
3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzohydrazide
CID 139838888
4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid
CID 139839163
3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide
CID 139839046
[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid
CID 139877706
3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid
CID 70139010
2-(5-carboxy-2-hydroxyphenyl)benzotriazole-5-carboxylic acid
CID 19982504
4-(benzenesulfonyl)-2-(4-chlorophenyl)sulfonylphenol
CID 19710946
5-hydroxy-2-(5-sulfobenzotriazol-2-yl)benzene-1,3-diolate;nickel(2+);2-(2,4,6-trihydroxyphenyl)benzotriazole-5-sulfonic acid
CID 102249837
CID 174989035
CID 174989035

Frequently Asked Questions

What is the IUPAC name of 4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol?
The IUPAC name of 4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol (CID 139838899) is 4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol?
The canonical SMILES for 4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol is O=S(=O)(c1ccccc1)c1ccc2nn(-c3ccc(O)c(O)c3O)nc2c1.
What is the InChIKey of 4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol?
The InChIKey is OQTYERHOAVRLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5S/c22-16-9-8-15(17(23)18(16)24)21-19-13-7-6-12(10-14(13)20-21)27(25,26)11-4-2-1-3-5-11/h1-10,22-24H.
What are the key properties of 4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol?
4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol has a molecular weight of 383.39 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol is sourced from PubChem (CID 139838899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).