2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid

C13H16FNO4S — CID 3235624

IUPAC2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)CC1
InChIInChI=1S/C13H16FNO4S/c1-9-4-6-15(7-5-9)20(18,19)10-2-3-12(14)11(8-10)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyNSQBZRMYFVOOBL-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.94
Rot. Bonds3

About 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid

2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 3235624) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
PubChem CID3235624
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)CC1
InChIInChI=1S/C13H16FNO4S/c1-9-4-6-15(7-5-9)20(18,19)10-2-3-12(14)11(8-10)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyNSQBZRMYFVOOBL-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 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid (CID 3235624) is 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid is CC1CCN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is NSQBZRMYFVOOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-9-4-6-15(7-5-9)20(18,19)10-2-3-12(14)11(8-10)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid?
2-fluoro-5-(4-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 2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 3235624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).