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

C10H12F6NO5S- — CID 140854844

IUPAC3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate
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)/p-1
InChIKeyUIKAMXDFNITBTI-UHFFFAOYSA-M
MW372.26 g/mol
LogP0.94
Rot. Bonds4

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

3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 140854844) has the molecular formula C10H12F6NO5S- and a molecular weight of 372.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID140854844
Molecular FormulaC10H12F6NO5S-
Molecular Weight372.26 g/mol
Exact Mass372.03
IUPAC Name3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate
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)/p-1
InChIKeyUIKAMXDFNITBTI-UHFFFAOYSA-M
XLogP0.94
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
3,3,3-Trifluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid
CID 129061706
3,3,3-Trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384322
3,3,3-Trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854946
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

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate (CID 140854844) is 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate 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-sulfonate?
The InChIKey is UIKAMXDFNITBTI-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 372.26 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 140854844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).