2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid

C13H13F4NO4S — CID 20506103

IUPAC2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCC(C(F)(F)F)CC2)ccc1F
InChIInChI=1S/C13H13F4NO4S/c14-11-2-1-9(7-10(11)12(19)20)23(21,22)18-5-3-8(4-6-18)13(15,16)17/h1-2,7-8H,3-6H2,(H,19,20)
InChIKeyOXDUXMCGDCVIBI-UHFFFAOYSA-N
MW355.31 g/mol
LogP2.49
Rot. Bonds3

About 2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid

2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 20506103) has the molecular formula C13H13F4NO4S and a molecular weight of 355.31 g/mol. Its IUPAC name is 2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID20506103
Molecular FormulaC13H13F4NO4S
Molecular Weight355.31 g/mol
Exact Mass355.05
IUPAC Name2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCC(C(F)(F)F)CC2)ccc1F
InChIInChI=1S/C13H13F4NO4S/c14-11-2-1-9(7-10(11)12(19)20)23(21,22)18-5-3-8(4-6-18)13(15,16)17/h1-2,7-8H,3-6H2,(H,19,20)
InChIKeyOXDUXMCGDCVIBI-UHFFFAOYSA-N
XLogP2.49
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid (CID 20506103) is 2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCC(C(F)(F)F)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is OXDUXMCGDCVIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO4S/c14-11-2-1-9(7-10(11)12(19)20)23(21,22)18-5-3-8(4-6-18)13(15,16)17/h1-2,7-8H,3-6H2,(H,19,20).
What are the key properties of 2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid?
2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 355.31 g/mol, XLogP of 2.49, 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-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 20506103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).