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

C13H18F6NO5S- — CID 140854946

IUPAC3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
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)/p-1
InChIKeyIPXHDRIQGAOFSG-UHFFFAOYSA-M
MW414.34 g/mol
LogP2.20
Rot. Bonds7

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

3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 140854946) has the molecular formula C13H18F6NO5S- and a molecular weight of 414.34 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID140854946
Molecular FormulaC13H18F6NO5S-
Molecular Weight414.34 g/mol
Exact Mass414.08
IUPAC Name3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
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)/p-1
InChIKeyIPXHDRIQGAOFSG-UHFFFAOYSA-M
XLogP2.20
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate (CID 140854946) is 3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate 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-sulfonate?
The InChIKey is IPXHDRIQGAOFSG-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
3,3,3-trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 414.34 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-sulfonate is sourced from PubChem (CID 140854946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).