2-[(7-fluoro-3-methyl-4-oxo-1,2-dihydroquinolin-3-yl)sulfinyl]acetic acid

C12H12FNO4S — CID 23438868

IUPAC2-[(7-fluoro-3-methyl-4-oxo-1,2-dihydroquinolin-3-yl)sulfinyl]acetic acid
SMILESCC1(S(=O)CC(=O)O)CNc2cc(F)ccc2C1=O
InChIInChI=1S/C12H12FNO4S/c1-12(19(18)5-10(15)16)6-14-9-4-7(13)2-3-8(9)11(12)17/h2-4,14H,5-6H2,1H3,(H,15,16)
InChIKeyAYIWISFEHHHEPE-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.03
Rot. Bonds3

About 2-[(7-fluoro-3-methyl-4-oxo-1,2-dihydroquinolin-3-yl)sulfinyl]acetic acid

2-[(7-fluoro-3-methyl-4-oxo-1,2-dihydroquinolin-3-yl)sulfinyl]acetic acid (PubChem CID 23438868) has the molecular formula C12H12FNO4S and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-[(7-fluoro-3-methyl-4-oxo-1,2-dihydroquinolin-3-yl)sulfinyl]acetic acid.

Molecular Properties

Compound Name2-[(7-fluoro-3-methyl-4-oxo-1,2-dihydroquinolin-3-yl)sulfinyl]acetic acid
PubChem CID23438868
Molecular FormulaC12H12FNO4S
Molecular Weight285.30 g/mol
Exact Mass285.05
IUPAC Name2-[(7-fluoro-3-methyl-4-oxo-1,2-dihydroquinolin-3-yl)sulfinyl]acetic acid
SMILESCC1(S(=O)CC(=O)O)CNc2cc(F)ccc2C1=O
InChIInChI=1S/C12H12FNO4S/c1-12(19(18)5-10(15)16)6-14-9-4-7(13)2-3-8(9)11(12)17/h2-4,14H,5-6H2,1H3,(H,15,16)
InChIKeyAYIWISFEHHHEPE-UHFFFAOYSA-N
XLogP1.03
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-fluoro-3-methyl-4-oxo-1,2-dihydroquinolin-3-yl)sulfinyl]acetic acid?
The IUPAC name of 2-[(7-fluoro-3-methyl-4-oxo-1,2-dihydroquinolin-3-yl)sulfinyl]acetic acid (CID 23438868) is 2-[(7-fluoro-3-methyl-4-oxo-1,2-dihydroquinolin-3-yl)sulfinyl]acetic acid.
What is the SMILES notation for 2-[(7-fluoro-3-methyl-4-oxo-1,2-dihydroquinolin-3-yl)sulfinyl]acetic acid?
The canonical SMILES for 2-[(7-fluoro-3-methyl-4-oxo-1,2-dihydroquinolin-3-yl)sulfinyl]acetic acid is CC1(S(=O)CC(=O)O)CNc2cc(F)ccc2C1=O.
What is the InChIKey of 2-[(7-fluoro-3-methyl-4-oxo-1,2-dihydroquinolin-3-yl)sulfinyl]acetic acid?
The InChIKey is AYIWISFEHHHEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4S/c1-12(19(18)5-10(15)16)6-14-9-4-7(13)2-3-8(9)11(12)17/h2-4,14H,5-6H2,1H3,(H,15,16).
What are the key properties of 2-[(7-fluoro-3-methyl-4-oxo-1,2-dihydroquinolin-3-yl)sulfinyl]acetic acid?
2-[(7-fluoro-3-methyl-4-oxo-1,2-dihydroquinolin-3-yl)sulfinyl]acetic acid has a molecular weight of 285.30 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-fluoro-3-methyl-4-oxo-1,2-dihydroquinolin-3-yl)sulfinyl]acetic acid is sourced from PubChem (CID 23438868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).