methyl 3-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methylsulfonyl]-2-methylpropanoate

C15H16FNO5S — CID 166263728

IUPACmethyl 3-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methylsulfonyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)Cc1cc2ccc(F)cc2[nH]c1=O
InChIInChI=1S/C15H16FNO5S/c1-9(15(19)22-2)7-23(20,21)8-11-5-10-3-4-12(16)6-13(10)17-14(11)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyKBBDKHAPWHMLRZ-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.39
Rot. Bonds5

About methyl 3-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methylsulfonyl]-2-methylpropanoate

methyl 3-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methylsulfonyl]-2-methylpropanoate (PubChem CID 166263728) has the molecular formula C15H16FNO5S and a molecular weight of 341.36 g/mol. Its IUPAC name is methyl 3-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methylsulfonyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methylsulfonyl]-2-methylpropanoate
PubChem CID166263728
Molecular FormulaC15H16FNO5S
Molecular Weight341.36 g/mol
Exact Mass341.07
IUPAC Namemethyl 3-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methylsulfonyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)Cc1cc2ccc(F)cc2[nH]c1=O
InChIInChI=1S/C15H16FNO5S/c1-9(15(19)22-2)7-23(20,21)8-11-5-10-3-4-12(16)6-13(10)17-14(11)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyKBBDKHAPWHMLRZ-UHFFFAOYSA-N
XLogP1.39
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methylsulfonyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methylsulfonyl]-2-methylpropanoate (CID 166263728) is methyl 3-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methylsulfonyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methylsulfonyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methylsulfonyl]-2-methylpropanoate is COC(=O)C(C)CS(=O)(=O)Cc1cc2ccc(F)cc2[nH]c1=O.
What is the InChIKey of methyl 3-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methylsulfonyl]-2-methylpropanoate?
The InChIKey is KBBDKHAPWHMLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO5S/c1-9(15(19)22-2)7-23(20,21)8-11-5-10-3-4-12(16)6-13(10)17-14(11)18/h3-6,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of methyl 3-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methylsulfonyl]-2-methylpropanoate?
methyl 3-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methylsulfonyl]-2-methylpropanoate has a molecular weight of 341.36 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methylsulfonyl]-2-methylpropanoate is sourced from PubChem (CID 166263728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).