7-fluoro-1-methyl-3-(methylsulfonylmethyl)quinolin-4-one

C12H12FNO3S — CID 12807838

IUPAC7-fluoro-1-methyl-3-(methylsulfonylmethyl)quinolin-4-one
SMILESCn1cc(CS(C)(=O)=O)c(=O)c2ccc(F)cc21
InChIInChI=1S/C12H12FNO3S/c1-14-6-8(7-18(2,16)17)12(15)10-4-3-9(13)5-11(10)14/h3-6H,7H2,1-2H3
InChIKeyXDTQCQCYYCBTDO-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.22
Rot. Bonds2

About 7-fluoro-1-methyl-3-(methylsulfonylmethyl)quinolin-4-one

7-fluoro-1-methyl-3-(methylsulfonylmethyl)quinolin-4-one (PubChem CID 12807838) has the molecular formula C12H12FNO3S and a molecular weight of 269.30 g/mol. Its IUPAC name is 7-fluoro-1-methyl-3-(methylsulfonylmethyl)quinolin-4-one.

Molecular Properties

Compound Name7-fluoro-1-methyl-3-(methylsulfonylmethyl)quinolin-4-one
PubChem CID12807838
Molecular FormulaC12H12FNO3S
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC Name7-fluoro-1-methyl-3-(methylsulfonylmethyl)quinolin-4-one
SMILESCn1cc(CS(C)(=O)=O)c(=O)c2ccc(F)cc21
InChIInChI=1S/C12H12FNO3S/c1-14-6-8(7-18(2,16)17)12(15)10-4-3-9(13)5-11(10)14/h3-6H,7H2,1-2H3
InChIKeyXDTQCQCYYCBTDO-UHFFFAOYSA-N
XLogP1.22
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-methyl-3-(methylsulfonylmethyl)quinolin-4-one?
The IUPAC name of 7-fluoro-1-methyl-3-(methylsulfonylmethyl)quinolin-4-one (CID 12807838) is 7-fluoro-1-methyl-3-(methylsulfonylmethyl)quinolin-4-one.
What is the SMILES notation for 7-fluoro-1-methyl-3-(methylsulfonylmethyl)quinolin-4-one?
The canonical SMILES for 7-fluoro-1-methyl-3-(methylsulfonylmethyl)quinolin-4-one is Cn1cc(CS(C)(=O)=O)c(=O)c2ccc(F)cc21.
What is the InChIKey of 7-fluoro-1-methyl-3-(methylsulfonylmethyl)quinolin-4-one?
The InChIKey is XDTQCQCYYCBTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3S/c1-14-6-8(7-18(2,16)17)12(15)10-4-3-9(13)5-11(10)14/h3-6H,7H2,1-2H3.
What are the key properties of 7-fluoro-1-methyl-3-(methylsulfonylmethyl)quinolin-4-one?
7-fluoro-1-methyl-3-(methylsulfonylmethyl)quinolin-4-one has a molecular weight of 269.30 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-methyl-3-(methylsulfonylmethyl)quinolin-4-one is sourced from PubChem (CID 12807838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).