1-(4-methoxy-2,5-dimethylphenyl)sulfonylbenzotriazole

C15H15N3O3S — CID 802795

IUPAC1-(4-methoxy-2,5-dimethylphenyl)sulfonylbenzotriazole
SMILESCOc1cc(C)c(S(=O)(=O)n2nnc3ccccc32)cc1C
InChIInChI=1S/C15H15N3O3S/c1-10-9-15(11(2)8-14(10)21-3)22(19,20)18-13-7-5-4-6-12(13)16-17-18/h4-9H,1-3H3
InChIKeyYSDOFAWRPBICRD-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.29
Rot. Bonds3

About 1-(4-methoxy-2,5-dimethylphenyl)sulfonylbenzotriazole

1-(4-methoxy-2,5-dimethylphenyl)sulfonylbenzotriazole (PubChem CID 802795) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-(4-methoxy-2,5-dimethylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(4-methoxy-2,5-dimethylphenyl)sulfonylbenzotriazole
PubChem CID802795
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name1-(4-methoxy-2,5-dimethylphenyl)sulfonylbenzotriazole
SMILESCOc1cc(C)c(S(=O)(=O)n2nnc3ccccc32)cc1C
InChIInChI=1S/C15H15N3O3S/c1-10-9-15(11(2)8-14(10)21-3)22(19,20)18-13-7-5-4-6-12(13)16-17-18/h4-9H,1-3H3
InChIKeyYSDOFAWRPBICRD-UHFFFAOYSA-N
XLogP2.29
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,5-dimethylphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(4-methoxy-2,5-dimethylphenyl)sulfonylbenzotriazole (CID 802795) is 1-(4-methoxy-2,5-dimethylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(4-methoxy-2,5-dimethylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(4-methoxy-2,5-dimethylphenyl)sulfonylbenzotriazole is COc1cc(C)c(S(=O)(=O)n2nnc3ccccc32)cc1C.
What is the InChIKey of 1-(4-methoxy-2,5-dimethylphenyl)sulfonylbenzotriazole?
The InChIKey is YSDOFAWRPBICRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-10-9-15(11(2)8-14(10)21-3)22(19,20)18-13-7-5-4-6-12(13)16-17-18/h4-9H,1-3H3.
What are the key properties of 1-(4-methoxy-2,5-dimethylphenyl)sulfonylbenzotriazole?
1-(4-methoxy-2,5-dimethylphenyl)sulfonylbenzotriazole has a molecular weight of 317.37 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,5-dimethylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 802795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).