1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole

C14H13N3O4S — CID 778392

IUPAC1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole
SMILESCOc1ccc(OC)c(S(=O)(=O)n2nnc3ccccc32)c1
InChIInChI=1S/C14H13N3O4S/c1-20-10-7-8-13(21-2)14(9-10)22(18,19)17-12-6-4-3-5-11(12)15-16-17/h3-9H,1-2H3
InChIKeyZXYOUZPIGYDZLK-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.69
Rot. Bonds4

About 1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole

1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole (PubChem CID 778392) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole
PubChem CID778392
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole
SMILESCOc1ccc(OC)c(S(=O)(=O)n2nnc3ccccc32)c1
InChIInChI=1S/C14H13N3O4S/c1-20-10-7-8-13(21-2)14(9-10)22(18,19)17-12-6-4-3-5-11(12)15-16-17/h3-9H,1-2H3
InChIKeyZXYOUZPIGYDZLK-UHFFFAOYSA-N
XLogP1.69
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole (CID 778392) is 1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole is COc1ccc(OC)c(S(=O)(=O)n2nnc3ccccc32)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole?
The InChIKey is ZXYOUZPIGYDZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-20-10-7-8-13(21-2)14(9-10)22(18,19)17-12-6-4-3-5-11(12)15-16-17/h3-9H,1-2H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole?
1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole has a molecular weight of 319.34 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 778392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).