1-(4-methoxynaphthalen-1-yl)sulfonylbenzotriazole

C17H13N3O3S — CID 3386887

IUPAC1-(4-methoxynaphthalen-1-yl)sulfonylbenzotriazole
SMILESCOc1ccc(S(=O)(=O)n2nnc3ccccc32)c2ccccc12
InChIInChI=1S/C17H13N3O3S/c1-23-16-10-11-17(13-7-3-2-6-12(13)16)24(21,22)20-15-9-5-4-8-14(15)18-19-20/h2-11H,1H3
InChIKeyOIVRMBWZERJNJV-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.83
Rot. Bonds3

About 1-(4-methoxynaphthalen-1-yl)sulfonylbenzotriazole

1-(4-methoxynaphthalen-1-yl)sulfonylbenzotriazole (PubChem CID 3386887) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 1-(4-methoxynaphthalen-1-yl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(4-methoxynaphthalen-1-yl)sulfonylbenzotriazole
PubChem CID3386887
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name1-(4-methoxynaphthalen-1-yl)sulfonylbenzotriazole
SMILESCOc1ccc(S(=O)(=O)n2nnc3ccccc32)c2ccccc12
InChIInChI=1S/C17H13N3O3S/c1-23-16-10-11-17(13-7-3-2-6-12(13)16)24(21,22)20-15-9-5-4-8-14(15)18-19-20/h2-11H,1H3
InChIKeyOIVRMBWZERJNJV-UHFFFAOYSA-N
XLogP2.83
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxynaphthalen-1-yl)sulfonylbenzotriazole?
The IUPAC name of 1-(4-methoxynaphthalen-1-yl)sulfonylbenzotriazole (CID 3386887) is 1-(4-methoxynaphthalen-1-yl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(4-methoxynaphthalen-1-yl)sulfonylbenzotriazole?
The canonical SMILES for 1-(4-methoxynaphthalen-1-yl)sulfonylbenzotriazole is COc1ccc(S(=O)(=O)n2nnc3ccccc32)c2ccccc12.
What is the InChIKey of 1-(4-methoxynaphthalen-1-yl)sulfonylbenzotriazole?
The InChIKey is OIVRMBWZERJNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-23-16-10-11-17(13-7-3-2-6-12(13)16)24(21,22)20-15-9-5-4-8-14(15)18-19-20/h2-11H,1H3.
What are the key properties of 1-(4-methoxynaphthalen-1-yl)sulfonylbenzotriazole?
1-(4-methoxynaphthalen-1-yl)sulfonylbenzotriazole has a molecular weight of 339.38 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxynaphthalen-1-yl)sulfonylbenzotriazole is sourced from PubChem (CID 3386887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).