2-(2,4,6-trimethylphenyl)sulfonylbenzotriazole

C15H15N3O2S — CID 16805697

IUPAC2-(2,4,6-trimethylphenyl)sulfonylbenzotriazole
SMILESCc1cc(C)c(S(=O)(=O)n2nc3ccccc3n2)c(C)c1
InChIInChI=1S/C15H15N3O2S/c1-10-8-11(2)15(12(3)9-10)21(19,20)18-16-13-6-4-5-7-14(13)17-18/h4-9H,1-3H3
InChIKeyIPYIEVJMVYHWMM-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.59
Rot. Bonds2

About 2-(2,4,6-trimethylphenyl)sulfonylbenzotriazole

2-(2,4,6-trimethylphenyl)sulfonylbenzotriazole (PubChem CID 16805697) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(2,4,6-trimethylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name2-(2,4,6-trimethylphenyl)sulfonylbenzotriazole
PubChem CID16805697
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name2-(2,4,6-trimethylphenyl)sulfonylbenzotriazole
SMILESCc1cc(C)c(S(=O)(=O)n2nc3ccccc3n2)c(C)c1
InChIInChI=1S/C15H15N3O2S/c1-10-8-11(2)15(12(3)9-10)21(19,20)18-16-13-6-4-5-7-14(13)17-18/h4-9H,1-3H3
InChIKeyIPYIEVJMVYHWMM-UHFFFAOYSA-N
XLogP2.59
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trimethylphenyl)sulfonylbenzotriazole?
The IUPAC name of 2-(2,4,6-trimethylphenyl)sulfonylbenzotriazole (CID 16805697) is 2-(2,4,6-trimethylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 2-(2,4,6-trimethylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 2-(2,4,6-trimethylphenyl)sulfonylbenzotriazole is Cc1cc(C)c(S(=O)(=O)n2nc3ccccc3n2)c(C)c1.
What is the InChIKey of 2-(2,4,6-trimethylphenyl)sulfonylbenzotriazole?
The InChIKey is IPYIEVJMVYHWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-10-8-11(2)15(12(3)9-10)21(19,20)18-16-13-6-4-5-7-14(13)17-18/h4-9H,1-3H3.
What are the key properties of 2-(2,4,6-trimethylphenyl)sulfonylbenzotriazole?
2-(2,4,6-trimethylphenyl)sulfonylbenzotriazole has a molecular weight of 301.37 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trimethylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 16805697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).