3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid

C10H13F6NO5S — CID 134384322

IUPAC3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C1CCNCC1
InChIInChI=1S/C10H13F6NO5S/c11-9(12,13)8(10(14,15)16,5-23(19,20)21)22-7(18)6-1-3-17-4-2-6/h6,17H,1-5H2,(H,19,20,21)
InChIKeyUIKAMXDFNITBTI-UHFFFAOYSA-N
MW373.27 g/mol
LogP1.28
Rot. Bonds4

About 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 134384322) has the molecular formula C10H13F6NO5S and a molecular weight of 373.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID134384322
Molecular FormulaC10H13F6NO5S
Molecular Weight373.27 g/mol
Exact Mass373.04
IUPAC Name3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C1CCNCC1
InChIInChI=1S/C10H13F6NO5S/c11-9(12,13)8(10(14,15)16,5-23(19,20)21)22-7(18)6-1-3-17-4-2-6/h6,17H,1-5H2,(H,19,20,21)
InChIKeyUIKAMXDFNITBTI-UHFFFAOYSA-N
XLogP1.28
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-Difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonic acid
CID 89771802
1,1,3,3,3-Pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid
CID 89771803
1,1-Difluoro-2-oxo-2-(piperidin-4-ylmethoxy)ethanesulfonic acid
CID 89985397
1,1-Difluoro-2-oxo-2-(2-piperidin-4-ylpropan-2-yloxy)ethanesulfonic acid
CID 89985402
3,3,3-Trifluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid
CID 129061706
3,3,3-Trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384326
3,3,3-Trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384382
3,3,3-Trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854844
1,1,3,3,3-Pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonate
CID 155610368
1,1-Difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonate
CID 155610372
1,1-Difluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid
CID 159512587
2-(Piperidine-4-carbonyloxy)ethanesulfonic acid
CID 129061942

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid (CID 134384322) is 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C1CCNCC1.
What is the InChIKey of 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is UIKAMXDFNITBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F6NO5S/c11-9(12,13)8(10(14,15)16,5-23(19,20)21)22-7(18)6-1-3-17-4-2-6/h6,17H,1-5H2,(H,19,20,21).
What are the key properties of 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 373.27 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 134384322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).