1-[4-(benzenesulfonyl)phenyl]benzotriazole

C18H13N3O2S — CID 23907838

IUPAC1-[4-(benzenesulfonyl)phenyl]benzotriazole
SMILESO=S(=O)(c1ccccc1)c1ccc(-n2nnc3ccccc32)cc1
InChIInChI=1S/C18H13N3O2S/c22-24(23,15-6-2-1-3-7-15)16-12-10-14(11-13-16)21-18-9-5-4-8-17(18)19-20-21/h1-13H
InChIKeyDBWZPMASYFUSOO-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.25
Rot. Bonds3

About 1-[4-(benzenesulfonyl)phenyl]benzotriazole

1-[4-(benzenesulfonyl)phenyl]benzotriazole (PubChem CID 23907838) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)phenyl]benzotriazole.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)phenyl]benzotriazole
PubChem CID23907838
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name1-[4-(benzenesulfonyl)phenyl]benzotriazole
SMILESO=S(=O)(c1ccccc1)c1ccc(-n2nnc3ccccc32)cc1
InChIInChI=1S/C18H13N3O2S/c22-24(23,15-6-2-1-3-7-15)16-12-10-14(11-13-16)21-18-9-5-4-8-17(18)19-20-21/h1-13H
InChIKeyDBWZPMASYFUSOO-UHFFFAOYSA-N
XLogP3.25
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)phenyl]benzotriazole?
The IUPAC name of 1-[4-(benzenesulfonyl)phenyl]benzotriazole (CID 23907838) is 1-[4-(benzenesulfonyl)phenyl]benzotriazole.
What is the SMILES notation for 1-[4-(benzenesulfonyl)phenyl]benzotriazole?
The canonical SMILES for 1-[4-(benzenesulfonyl)phenyl]benzotriazole is O=S(=O)(c1ccccc1)c1ccc(-n2nnc3ccccc32)cc1.
What is the InChIKey of 1-[4-(benzenesulfonyl)phenyl]benzotriazole?
The InChIKey is DBWZPMASYFUSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c22-24(23,15-6-2-1-3-7-15)16-12-10-14(11-13-16)21-18-9-5-4-8-17(18)19-20-21/h1-13H.
What are the key properties of 1-[4-(benzenesulfonyl)phenyl]benzotriazole?
1-[4-(benzenesulfonyl)phenyl]benzotriazole has a molecular weight of 335.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)phenyl]benzotriazole is sourced from PubChem (CID 23907838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).