3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]propanoic acid

C14H18FNO4S — CID 56828612

IUPAC3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C14H18FNO4S/c15-12-2-1-3-13(10-12)21(19,20)16-8-6-11(7-9-16)4-5-14(17)18/h1-3,10-11H,4-9H2,(H,17,18)
InChIKeyWOYQZODUXNGRNU-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.09
Rot. Bonds5

About 3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]propanoic acid

3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]propanoic acid (PubChem CID 56828612) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]propanoic acid
PubChem CID56828612
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C14H18FNO4S/c15-12-2-1-3-13(10-12)21(19,20)16-8-6-11(7-9-16)4-5-14(17)18/h1-3,10-11H,4-9H2,(H,17,18)
InChIKeyWOYQZODUXNGRNU-UHFFFAOYSA-N
XLogP2.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]propanoic acid (CID 56828612) is 3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]propanoic acid?
The InChIKey is WOYQZODUXNGRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c15-12-2-1-3-13(10-12)21(19,20)16-8-6-11(7-9-16)4-5-14(17)18/h1-3,10-11H,4-9H2,(H,17,18).
What are the key properties of 3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]propanoic acid?
3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]propanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]propanoic acid is sourced from PubChem (CID 56828612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).