8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid

C18H14FNO5S — CID 46225486

IUPAC8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cn2cc(C(=O)O)c(=O)c3cccc(F)c32)cc1
InChIInChI=1S/C18H14FNO5S/c1-26(24,25)12-7-5-11(6-8-12)9-20-10-14(18(22)23)17(21)13-3-2-4-15(19)16(13)20/h2-8,10H,9H2,1H3,(H,22,23)
InChIKeyVDNVMDRTXBEQIU-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.29
Rot. Bonds4

About 8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid

8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 46225486) has the molecular formula C18H14FNO5S and a molecular weight of 375.38 g/mol. Its IUPAC name is 8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID46225486
Molecular FormulaC18H14FNO5S
Molecular Weight375.38 g/mol
Exact Mass375.06
IUPAC Name8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cn2cc(C(=O)O)c(=O)c3cccc(F)c32)cc1
InChIInChI=1S/C18H14FNO5S/c1-26(24,25)12-7-5-11(6-8-12)9-20-10-14(18(22)23)17(21)13-3-2-4-15(19)16(13)20/h2-8,10H,9H2,1H3,(H,22,23)
InChIKeyVDNVMDRTXBEQIU-UHFFFAOYSA-N
XLogP2.29
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-fluoro-1-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967424
8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 46225417
8-fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 46232368
8-fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967791
1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 24968496
8-fluoro-1-[[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46225382
8-fluoro-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid
CID 82250393
8-fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967789
8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
CID 162605099
1-benzyl-5-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46225414
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771888

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 46225486) is 8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid is CS(=O)(=O)c1ccc(Cn2cc(C(=O)O)c(=O)c3cccc(F)c32)cc1.
What is the InChIKey of 8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is VDNVMDRTXBEQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO5S/c1-26(24,25)12-7-5-11(6-8-12)9-20-10-14(18(22)23)17(21)13-3-2-4-15(19)16(13)20/h2-8,10H,9H2,1H3,(H,22,23).
What are the key properties of 8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 375.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46225486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).