4-fluoro-3-(2-piperidin-1-ylethylsulfonyl)benzoic acid

C14H18FNO4S — CID 43323639

IUPAC4-fluoro-3-(2-piperidin-1-ylethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)CCN2CCCCC2)c1
InChIInChI=1S/C14H18FNO4S/c15-12-5-4-11(14(17)18)10-13(12)21(19,20)9-8-16-6-2-1-3-7-16/h4-5,10H,1-3,6-9H2,(H,17,18)
InChIKeyADWQNYNFWGLASJ-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.78
Rot. Bonds5

About 4-fluoro-3-(2-piperidin-1-ylethylsulfonyl)benzoic acid

4-fluoro-3-(2-piperidin-1-ylethylsulfonyl)benzoic acid (PubChem CID 43323639) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-fluoro-3-(2-piperidin-1-ylethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(2-piperidin-1-ylethylsulfonyl)benzoic acid
PubChem CID43323639
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name4-fluoro-3-(2-piperidin-1-ylethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)CCN2CCCCC2)c1
InChIInChI=1S/C14H18FNO4S/c15-12-5-4-11(14(17)18)10-13(12)21(19,20)9-8-16-6-2-1-3-7-16/h4-5,10H,1-3,6-9H2,(H,17,18)
InChIKeyADWQNYNFWGLASJ-UHFFFAOYSA-N
XLogP1.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-piperidin-1-ylethylsulfonyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(2-piperidin-1-ylethylsulfonyl)benzoic acid (CID 43323639) is 4-fluoro-3-(2-piperidin-1-ylethylsulfonyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(2-piperidin-1-ylethylsulfonyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(2-piperidin-1-ylethylsulfonyl)benzoic acid is O=C(O)c1ccc(F)c(S(=O)(=O)CCN2CCCCC2)c1.
What is the InChIKey of 4-fluoro-3-(2-piperidin-1-ylethylsulfonyl)benzoic acid?
The InChIKey is ADWQNYNFWGLASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c15-12-5-4-11(14(17)18)10-13(12)21(19,20)9-8-16-6-2-1-3-7-16/h4-5,10H,1-3,6-9H2,(H,17,18).
What are the key properties of 4-fluoro-3-(2-piperidin-1-ylethylsulfonyl)benzoic acid?
4-fluoro-3-(2-piperidin-1-ylethylsulfonyl)benzoic acid has a molecular weight of 315.37 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-piperidin-1-ylethylsulfonyl)benzoic acid is sourced from PubChem (CID 43323639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).