3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid

C13H19F6NO5S — CID 134384382

IUPAC3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(CCCN1CCCCC1)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H19F6NO5S/c14-12(15,16)11(13(17,18)19,9-26(22,23)24)25-10(21)5-4-8-20-6-2-1-3-7-20/h1-9H2,(H,22,23,24)
InChIKeyIPXHDRIQGAOFSG-UHFFFAOYSA-N
MW415.35 g/mol
LogP2.55
Rot. Bonds7

About 3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 134384382) has the molecular formula C13H19F6NO5S and a molecular weight of 415.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID134384382
Molecular FormulaC13H19F6NO5S
Molecular Weight415.35 g/mol
Exact Mass415.09
IUPAC Name3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(CCCN1CCCCC1)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H19F6NO5S/c14-12(15,16)11(13(17,18)19,9-26(22,23)24)25-10(21)5-4-8-20-6-2-1-3-7-20/h1-9H2,(H,22,23,24)
InChIKeyIPXHDRIQGAOFSG-UHFFFAOYSA-N
XLogP2.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3-Hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
CID 59833724
1,1-Difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonic acid
CID 89771827
1,1,3,3,3-Pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid
CID 89771839
3,3,3-Trifluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid
CID 129061709
3,3,3-Trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384322
2-[4-(Diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384381
3,3,3-Trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384388
3,3,3-Trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384496
2-[4-(Diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140854791
3,3,3-Trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854907
3,3,3-Trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854946
3,3,3-Trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140854960

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid (CID 134384382) is 3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid is O=C(CCCN1CCCCC1)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is IPXHDRIQGAOFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F6NO5S/c14-12(15,16)11(13(17,18)19,9-26(22,23)24)25-10(21)5-4-8-20-6-2-1-3-7-20/h1-9H2,(H,22,23,24).
What are the key properties of 3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 415.35 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 134384382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).