4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid

C14H16FNO4S — CID 80549334

IUPAC4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)CC(=O)N2CCCCC2)c1
InChIInChI=1S/C14H16FNO4S/c15-11-5-4-10(14(18)19)8-12(11)21(20)9-13(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2,(H,18,19)
InChIKeyWWELGBYVJLQGAQ-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.64
Rot. Bonds4

About 4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid

4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid (PubChem CID 80549334) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid
PubChem CID80549334
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Name4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)CC(=O)N2CCCCC2)c1
InChIInChI=1S/C14H16FNO4S/c15-11-5-4-10(14(18)19)8-12(11)21(20)9-13(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2,(H,18,19)
InChIKeyWWELGBYVJLQGAQ-UHFFFAOYSA-N
XLogP1.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-1-yl)-2-(2-fluorophenyl)sulfinylethanone
CID 63793169
4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid
CID 115382458
3-butylsulfinyl-4-fluorobenzoic acid
CID 80558161
4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
CID 107453251
4-fluoro-3-[(4-iodophenyl)methylsulfinyl]benzoic acid
CID 80558387
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549285
4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid
CID 113437078
5-(2-oxo-2-piperidin-1-ylethyl)sulfinylfuran-2-carboxylic acid
CID 63944401
3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80558437
4-fluoro-3-(2-propan-2-ylsulfonylethylsulfinyl)benzoic acid
CID 106728552
3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid
CID 80558204
4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid
CID 80558243

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid?
The IUPAC name of 4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid (CID 80549334) is 4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid?
The canonical SMILES for 4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid is O=C(O)c1ccc(F)c(S(=O)CC(=O)N2CCCCC2)c1.
What is the InChIKey of 4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid?
The InChIKey is WWELGBYVJLQGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4S/c15-11-5-4-10(14(18)19)8-12(11)21(20)9-13(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2,(H,18,19).
What are the key properties of 4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid?
4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid has a molecular weight of 313.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid is sourced from PubChem (CID 80549334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).