4-(benzenesulfonyl)-2H-benzotriazole

C12H9N3O2S — CID 70420295

IUPAC4-(benzenesulfonyl)-2H-benzotriazole
SMILESO=S(=O)(c1ccccc1)c1cccc2n[nH]nc12
InChIInChI=1S/C12H9N3O2S/c16-18(17,9-5-2-1-3-6-9)11-8-4-7-10-12(11)14-15-13-10/h1-8H,(H,13,14,15)
InChIKeyYVGYDWSQWYUOKE-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.79
Rot. Bonds2

About 4-(benzenesulfonyl)-2H-benzotriazole

4-(benzenesulfonyl)-2H-benzotriazole (PubChem CID 70420295) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2H-benzotriazole.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2H-benzotriazole
PubChem CID70420295
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name4-(benzenesulfonyl)-2H-benzotriazole
SMILESO=S(=O)(c1ccccc1)c1cccc2n[nH]nc12
InChIInChI=1S/C12H9N3O2S/c16-18(17,9-5-2-1-3-6-9)11-8-4-7-10-12(11)14-15-13-10/h1-8H,(H,13,14,15)
InChIKeyYVGYDWSQWYUOKE-UHFFFAOYSA-N
XLogP1.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-2H-benzotriazole?
The IUPAC name of 4-(benzenesulfonyl)-2H-benzotriazole (CID 70420295) is 4-(benzenesulfonyl)-2H-benzotriazole.
What is the SMILES notation for 4-(benzenesulfonyl)-2H-benzotriazole?
The canonical SMILES for 4-(benzenesulfonyl)-2H-benzotriazole is O=S(=O)(c1ccccc1)c1cccc2n[nH]nc12.
What is the InChIKey of 4-(benzenesulfonyl)-2H-benzotriazole?
The InChIKey is YVGYDWSQWYUOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c16-18(17,9-5-2-1-3-6-9)11-8-4-7-10-12(11)14-15-13-10/h1-8H,(H,13,14,15).
What are the key properties of 4-(benzenesulfonyl)-2H-benzotriazole?
4-(benzenesulfonyl)-2H-benzotriazole has a molecular weight of 259.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2H-benzotriazole is sourced from PubChem (CID 70420295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).