1-(5-fluoro-2-methoxyphenyl)sulfonylbenzotriazole

C13H10FN3O3S — CID 3155690

IUPAC1-(5-fluoro-2-methoxyphenyl)sulfonylbenzotriazole
SMILESCOc1ccc(F)cc1S(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C13H10FN3O3S/c1-20-12-7-6-9(14)8-13(12)21(18,19)17-11-5-3-2-4-10(11)15-16-17/h2-8H,1H3
InChIKeyXCASSFGMQIIKIX-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.82
Rot. Bonds3

About 1-(5-fluoro-2-methoxyphenyl)sulfonylbenzotriazole

1-(5-fluoro-2-methoxyphenyl)sulfonylbenzotriazole (PubChem CID 3155690) has the molecular formula C13H10FN3O3S and a molecular weight of 307.31 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxyphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(5-fluoro-2-methoxyphenyl)sulfonylbenzotriazole
PubChem CID3155690
Molecular FormulaC13H10FN3O3S
Molecular Weight307.31 g/mol
Exact Mass307.04
IUPAC Name1-(5-fluoro-2-methoxyphenyl)sulfonylbenzotriazole
SMILESCOc1ccc(F)cc1S(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C13H10FN3O3S/c1-20-12-7-6-9(14)8-13(12)21(18,19)17-11-5-3-2-4-10(11)15-16-17/h2-8H,1H3
InChIKeyXCASSFGMQIIKIX-UHFFFAOYSA-N
XLogP1.82
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methoxyphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(5-fluoro-2-methoxyphenyl)sulfonylbenzotriazole (CID 3155690) is 1-(5-fluoro-2-methoxyphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(5-fluoro-2-methoxyphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(5-fluoro-2-methoxyphenyl)sulfonylbenzotriazole is COc1ccc(F)cc1S(=O)(=O)n1nnc2ccccc21.
What is the InChIKey of 1-(5-fluoro-2-methoxyphenyl)sulfonylbenzotriazole?
The InChIKey is XCASSFGMQIIKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O3S/c1-20-12-7-6-9(14)8-13(12)21(18,19)17-11-5-3-2-4-10(11)15-16-17/h2-8H,1H3.
What are the key properties of 1-(5-fluoro-2-methoxyphenyl)sulfonylbenzotriazole?
1-(5-fluoro-2-methoxyphenyl)sulfonylbenzotriazole has a molecular weight of 307.31 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methoxyphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 3155690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).