1-(2,5-dimethoxy-4-methylphenyl)sulfonylbenzotriazole

C15H15N3O4S — CID 6458437

IUPAC1-(2,5-dimethoxy-4-methylphenyl)sulfonylbenzotriazole
SMILESCOc1cc(S(=O)(=O)n2nnc3ccccc32)c(OC)cc1C
InChIInChI=1S/C15H15N3O4S/c1-10-8-14(22-3)15(9-13(10)21-2)23(19,20)18-12-7-5-4-6-11(12)16-17-18/h4-9H,1-3H3
InChIKeyWKOVUKDRLYLTGU-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.99
Rot. Bonds4

About 1-(2,5-dimethoxy-4-methylphenyl)sulfonylbenzotriazole

1-(2,5-dimethoxy-4-methylphenyl)sulfonylbenzotriazole (PubChem CID 6458437) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 1-(2,5-dimethoxy-4-methylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(2,5-dimethoxy-4-methylphenyl)sulfonylbenzotriazole
PubChem CID6458437
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name1-(2,5-dimethoxy-4-methylphenyl)sulfonylbenzotriazole
SMILESCOc1cc(S(=O)(=O)n2nnc3ccccc32)c(OC)cc1C
InChIInChI=1S/C15H15N3O4S/c1-10-8-14(22-3)15(9-13(10)21-2)23(19,20)18-12-7-5-4-6-11(12)16-17-18/h4-9H,1-3H3
InChIKeyWKOVUKDRLYLTGU-UHFFFAOYSA-N
XLogP1.99
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxy-4-methylphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(2,5-dimethoxy-4-methylphenyl)sulfonylbenzotriazole (CID 6458437) is 1-(2,5-dimethoxy-4-methylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(2,5-dimethoxy-4-methylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(2,5-dimethoxy-4-methylphenyl)sulfonylbenzotriazole is COc1cc(S(=O)(=O)n2nnc3ccccc32)c(OC)cc1C.
What is the InChIKey of 1-(2,5-dimethoxy-4-methylphenyl)sulfonylbenzotriazole?
The InChIKey is WKOVUKDRLYLTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-10-8-14(22-3)15(9-13(10)21-2)23(19,20)18-12-7-5-4-6-11(12)16-17-18/h4-9H,1-3H3.
What are the key properties of 1-(2,5-dimethoxy-4-methylphenyl)sulfonylbenzotriazole?
1-(2,5-dimethoxy-4-methylphenyl)sulfonylbenzotriazole has a molecular weight of 333.37 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxy-4-methylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 6458437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).