4-(3-ethylsulfonylphenyl)-7-fluoro-2-methylisoquinolin-1-one

C18H16FNO3S — CID 118021878

IUPAC4-(3-ethylsulfonylphenyl)-7-fluoro-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1cccc(-c2cn(C)c(=O)c3cc(F)ccc23)c1
InChIInChI=1S/C18H16FNO3S/c1-3-24(22,23)14-6-4-5-12(9-14)17-11-20(2)18(21)16-10-13(19)7-8-15(16)17/h4-11H,3H2,1-2H3
InChIKeyVJQKLMUFJVWGQA-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.14
Rot. Bonds3

About 4-(3-ethylsulfonylphenyl)-7-fluoro-2-methylisoquinolin-1-one

4-(3-ethylsulfonylphenyl)-7-fluoro-2-methylisoquinolin-1-one (PubChem CID 118021878) has the molecular formula C18H16FNO3S and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-(3-ethylsulfonylphenyl)-7-fluoro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-(3-ethylsulfonylphenyl)-7-fluoro-2-methylisoquinolin-1-one
PubChem CID118021878
Molecular FormulaC18H16FNO3S
Molecular Weight345.40 g/mol
Exact Mass345.08
IUPAC Name4-(3-ethylsulfonylphenyl)-7-fluoro-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1cccc(-c2cn(C)c(=O)c3cc(F)ccc23)c1
InChIInChI=1S/C18H16FNO3S/c1-3-24(22,23)14-6-4-5-12(9-14)17-11-20(2)18(21)16-10-13(19)7-8-15(16)17/h4-11H,3H2,1-2H3
InChIKeyVJQKLMUFJVWGQA-UHFFFAOYSA-N
XLogP3.14
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfonylphenyl)-7-fluoro-2-methylisoquinolin-1-one?
The IUPAC name of 4-(3-ethylsulfonylphenyl)-7-fluoro-2-methylisoquinolin-1-one (CID 118021878) is 4-(3-ethylsulfonylphenyl)-7-fluoro-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-(3-ethylsulfonylphenyl)-7-fluoro-2-methylisoquinolin-1-one?
The canonical SMILES for 4-(3-ethylsulfonylphenyl)-7-fluoro-2-methylisoquinolin-1-one is CCS(=O)(=O)c1cccc(-c2cn(C)c(=O)c3cc(F)ccc23)c1.
What is the InChIKey of 4-(3-ethylsulfonylphenyl)-7-fluoro-2-methylisoquinolin-1-one?
The InChIKey is VJQKLMUFJVWGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3S/c1-3-24(22,23)14-6-4-5-12(9-14)17-11-20(2)18(21)16-10-13(19)7-8-15(16)17/h4-11H,3H2,1-2H3.
What are the key properties of 4-(3-ethylsulfonylphenyl)-7-fluoro-2-methylisoquinolin-1-one?
4-(3-ethylsulfonylphenyl)-7-fluoro-2-methylisoquinolin-1-one has a molecular weight of 345.40 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfonylphenyl)-7-fluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 118021878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).