4-fluoro-3-(3-methylpiperidin-1-yl)sulfonylbenzoic acid

C13H16FNO4S — CID 4524754

IUPAC4-fluoro-3-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)O)ccc2F)C1
InChIInChI=1S/C13H16FNO4S/c1-9-3-2-6-15(8-9)20(18,19)12-7-10(13(16)17)4-5-11(12)14/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyOSSGQNUAICDPKJ-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.94
Rot. Bonds3

About 4-fluoro-3-(3-methylpiperidin-1-yl)sulfonylbenzoic acid

4-fluoro-3-(3-methylpiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 4524754) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-fluoro-3-(3-methylpiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
PubChem CID4524754
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name4-fluoro-3-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)O)ccc2F)C1
InChIInChI=1S/C13H16FNO4S/c1-9-3-2-6-15(8-9)20(18,19)12-7-10(13(16)17)4-5-11(12)14/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyOSSGQNUAICDPKJ-UHFFFAOYSA-N
XLogP1.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(3-methylpiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 4-fluoro-3-(3-methylpiperidin-1-yl)sulfonylbenzoic acid (CID 4524754) is 4-fluoro-3-(3-methylpiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-(3-methylpiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-fluoro-3-(3-methylpiperidin-1-yl)sulfonylbenzoic acid is CC1CCCN(S(=O)(=O)c2cc(C(=O)O)ccc2F)C1.
What is the InChIKey of 4-fluoro-3-(3-methylpiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is OSSGQNUAICDPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-9-3-2-6-15(8-9)20(18,19)12-7-10(13(16)17)4-5-11(12)14/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17).
What are the key properties of 4-fluoro-3-(3-methylpiperidin-1-yl)sulfonylbenzoic acid?
4-fluoro-3-(3-methylpiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 301.34 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(3-methylpiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 4524754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).