1-[(3-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole

C14H12FN3O3S — CID 17412704

IUPAC1-[(3-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole
SMILESCS(=O)(=O)c1ccc2nnn(OCc3cccc(F)c3)c2c1
InChIInChI=1S/C14H12FN3O3S/c1-22(19,20)12-5-6-13-14(8-12)18(17-16-13)21-9-10-3-2-4-11(15)7-10/h2-8H,9H2,1H3
InChIKeyMUDDLVUAVJIOEG-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.60
Rot. Bonds4

About 1-[(3-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole

1-[(3-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole (PubChem CID 17412704) has the molecular formula C14H12FN3O3S and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole
PubChem CID17412704
Molecular FormulaC14H12FN3O3S
Molecular Weight321.33 g/mol
Exact Mass321.06
IUPAC Name1-[(3-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole
SMILESCS(=O)(=O)c1ccc2nnn(OCc3cccc(F)c3)c2c1
InChIInChI=1S/C14H12FN3O3S/c1-22(19,20)12-5-6-13-14(8-12)18(17-16-13)21-9-10-3-2-4-11(15)7-10/h2-8H,9H2,1H3
InChIKeyMUDDLVUAVJIOEG-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole?
The IUPAC name of 1-[(3-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole (CID 17412704) is 1-[(3-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole.
What is the SMILES notation for 1-[(3-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole?
The canonical SMILES for 1-[(3-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole is CS(=O)(=O)c1ccc2nnn(OCc3cccc(F)c3)c2c1.
What is the InChIKey of 1-[(3-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole?
The InChIKey is MUDDLVUAVJIOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3S/c1-22(19,20)12-5-6-13-14(8-12)18(17-16-13)21-9-10-3-2-4-11(15)7-10/h2-8H,9H2,1H3.
What are the key properties of 1-[(3-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole?
1-[(3-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole has a molecular weight of 321.33 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methoxy]-6-methylsulfonylbenzotriazole is sourced from PubChem (CID 17412704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).