6-fluoro-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]quinoline

C18H16FNO3S — CID 23017950

IUPAC6-fluoro-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]quinoline
SMILESCc1cc(COc2ccc(S(C)(=O)=O)cc2)c2cc(F)ccc2n1
InChIInChI=1S/C18H16FNO3S/c1-12-9-13(17-10-14(19)3-8-18(17)20-12)11-23-15-4-6-16(7-5-15)24(2,21)22/h3-10H,11H2,1-2H3
InChIKeyZVEIJNBHXXTSER-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.66
Rot. Bonds4

About 6-fluoro-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]quinoline

6-fluoro-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]quinoline (PubChem CID 23017950) has the molecular formula C18H16FNO3S and a molecular weight of 345.40 g/mol. Its IUPAC name is 6-fluoro-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]quinoline.

Molecular Properties

Compound Name6-fluoro-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]quinoline
PubChem CID23017950
Molecular FormulaC18H16FNO3S
Molecular Weight345.40 g/mol
Exact Mass345.08
IUPAC Name6-fluoro-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]quinoline
SMILESCc1cc(COc2ccc(S(C)(=O)=O)cc2)c2cc(F)ccc2n1
InChIInChI=1S/C18H16FNO3S/c1-12-9-13(17-10-14(19)3-8-18(17)20-12)11-23-15-4-6-16(7-5-15)24(2,21)22/h3-10H,11H2,1-2H3
InChIKeyZVEIJNBHXXTSER-UHFFFAOYSA-N
XLogP3.66
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]quinoline?
The IUPAC name of 6-fluoro-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]quinoline (CID 23017950) is 6-fluoro-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]quinoline.
What is the SMILES notation for 6-fluoro-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]quinoline?
The canonical SMILES for 6-fluoro-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]quinoline is Cc1cc(COc2ccc(S(C)(=O)=O)cc2)c2cc(F)ccc2n1.
What is the InChIKey of 6-fluoro-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]quinoline?
The InChIKey is ZVEIJNBHXXTSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3S/c1-12-9-13(17-10-14(19)3-8-18(17)20-12)11-23-15-4-6-16(7-5-15)24(2,21)22/h3-10H,11H2,1-2H3.
What are the key properties of 6-fluoro-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]quinoline?
6-fluoro-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]quinoline has a molecular weight of 345.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]quinoline is sourced from PubChem (CID 23017950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).