3-(benzenesulfonyl)-6-fluoro-1-methylquinolin-4-one

C16H12FNO3S — CID 20874608

IUPAC3-(benzenesulfonyl)-6-fluoro-1-methylquinolin-4-one
SMILESCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)ccc21
InChIInChI=1S/C16H12FNO3S/c1-18-10-15(22(20,21)12-5-3-2-4-6-12)16(19)13-9-11(17)7-8-14(13)18/h2-10H,1H3
InChIKeyYXAZLKHZEUFZPX-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.51
Rot. Bonds2

About 3-(benzenesulfonyl)-6-fluoro-1-methylquinolin-4-one

3-(benzenesulfonyl)-6-fluoro-1-methylquinolin-4-one (PubChem CID 20874608) has the molecular formula C16H12FNO3S and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-fluoro-1-methylquinolin-4-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-fluoro-1-methylquinolin-4-one
PubChem CID20874608
Molecular FormulaC16H12FNO3S
Molecular Weight317.34 g/mol
Exact Mass317.05
IUPAC Name3-(benzenesulfonyl)-6-fluoro-1-methylquinolin-4-one
SMILESCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)ccc21
InChIInChI=1S/C16H12FNO3S/c1-18-10-15(22(20,21)12-5-3-2-4-6-12)16(19)13-9-11(17)7-8-14(13)18/h2-10H,1H3
InChIKeyYXAZLKHZEUFZPX-UHFFFAOYSA-N
XLogP2.51
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-6-fluoro-1-methylquinolin-4-one?
The IUPAC name of 3-(benzenesulfonyl)-6-fluoro-1-methylquinolin-4-one (CID 20874608) is 3-(benzenesulfonyl)-6-fluoro-1-methylquinolin-4-one.
What is the SMILES notation for 3-(benzenesulfonyl)-6-fluoro-1-methylquinolin-4-one?
The canonical SMILES for 3-(benzenesulfonyl)-6-fluoro-1-methylquinolin-4-one is Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)ccc21.
What is the InChIKey of 3-(benzenesulfonyl)-6-fluoro-1-methylquinolin-4-one?
The InChIKey is YXAZLKHZEUFZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3S/c1-18-10-15(22(20,21)12-5-3-2-4-6-12)16(19)13-9-11(17)7-8-14(13)18/h2-10H,1H3.
What are the key properties of 3-(benzenesulfonyl)-6-fluoro-1-methylquinolin-4-one?
3-(benzenesulfonyl)-6-fluoro-1-methylquinolin-4-one has a molecular weight of 317.34 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-fluoro-1-methylquinolin-4-one is sourced from PubChem (CID 20874608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).