3,3,3-trifluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid

C10H16F3NO5S — CID 129061709

IUPAC3,3,3-trifluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid
SMILESCN1CCC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO5S/c1-14-4-2-7(3-5-14)9(15)19-8(10(11,12)13)6-20(16,17)18/h7-8H,2-6H2,1H3,(H,16,17,18)
InChIKeyZOWPWFWKIDCYCH-UHFFFAOYSA-N
MW319.30 g/mol
LogP0.69
Rot. Bonds4

About 3,3,3-trifluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid (PubChem CID 129061709) has the molecular formula C10H16F3NO5S and a molecular weight of 319.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid
PubChem CID129061709
Molecular FormulaC10H16F3NO5S
Molecular Weight319.30 g/mol
Exact Mass319.07
IUPAC Name3,3,3-trifluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid
SMILESCN1CCC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO5S/c1-14-4-2-7(3-5-14)9(15)19-8(10(11,12)13)6-20(16,17)18/h7-8H,2-6H2,1H3,(H,16,17,18)
InChIKeyZOWPWFWKIDCYCH-UHFFFAOYSA-N
XLogP0.69
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 50.69
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

Ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527739
Sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527745
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527746
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate
CID 58527761
1,1,2,2,3,3-Hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
CID 59833724
1,1,3,3,3-Pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid
CID 89771803
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
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-methylsulfonylpiperidine-4-carboxylate
CID 90131005
1,1,2,2,3,3-Hexafluoro-3-[4-[3-(2-methylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
CID 118638242
3,3,3-Trifluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid
CID 129061706
3,3,3-Trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid
CID 129061745

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid (CID 129061709) is 3,3,3-trifluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid is CN1CCC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid?
The InChIKey is ZOWPWFWKIDCYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO5S/c1-14-4-2-7(3-5-14)9(15)19-8(10(11,12)13)6-20(16,17)18/h7-8H,2-6H2,1H3,(H,16,17,18).
What are the key properties of 3,3,3-trifluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid has a molecular weight of 319.30 g/mol, XLogP of 0.69, 4 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-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 129061709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).