1-(3-ethoxy-4-fluorophenyl)sulfonylbenzotriazole

C14H12FN3O3S — CID 935481

IUPAC1-(3-ethoxy-4-fluorophenyl)sulfonylbenzotriazole
SMILESCCOc1cc(S(=O)(=O)n2nnc3ccccc32)ccc1F
InChIInChI=1S/C14H12FN3O3S/c1-2-21-14-9-10(7-8-11(14)15)22(19,20)18-13-6-4-3-5-12(13)16-17-18/h3-9H,2H2,1H3
InChIKeyQUHNREOXSOJARW-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.21
Rot. Bonds4

About 1-(3-ethoxy-4-fluorophenyl)sulfonylbenzotriazole

1-(3-ethoxy-4-fluorophenyl)sulfonylbenzotriazole (PubChem CID 935481) has the molecular formula C14H12FN3O3S and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-(3-ethoxy-4-fluorophenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(3-ethoxy-4-fluorophenyl)sulfonylbenzotriazole
PubChem CID935481
Molecular FormulaC14H12FN3O3S
Molecular Weight321.33 g/mol
Exact Mass321.06
IUPAC Name1-(3-ethoxy-4-fluorophenyl)sulfonylbenzotriazole
SMILESCCOc1cc(S(=O)(=O)n2nnc3ccccc32)ccc1F
InChIInChI=1S/C14H12FN3O3S/c1-2-21-14-9-10(7-8-11(14)15)22(19,20)18-13-6-4-3-5-12(13)16-17-18/h3-9H,2H2,1H3
InChIKeyQUHNREOXSOJARW-UHFFFAOYSA-N
XLogP2.21
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-fluorophenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(3-ethoxy-4-fluorophenyl)sulfonylbenzotriazole (CID 935481) is 1-(3-ethoxy-4-fluorophenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(3-ethoxy-4-fluorophenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(3-ethoxy-4-fluorophenyl)sulfonylbenzotriazole is CCOc1cc(S(=O)(=O)n2nnc3ccccc32)ccc1F.
What is the InChIKey of 1-(3-ethoxy-4-fluorophenyl)sulfonylbenzotriazole?
The InChIKey is QUHNREOXSOJARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3S/c1-2-21-14-9-10(7-8-11(14)15)22(19,20)18-13-6-4-3-5-12(13)16-17-18/h3-9H,2H2,1H3.
What are the key properties of 1-(3-ethoxy-4-fluorophenyl)sulfonylbenzotriazole?
1-(3-ethoxy-4-fluorophenyl)sulfonylbenzotriazole has a molecular weight of 321.33 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-fluorophenyl)sulfonylbenzotriazole is sourced from PubChem (CID 935481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).