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

C9H11F6NO5S — CID 134384326

IUPAC3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C1CCNC1
InChIInChI=1S/C9H11F6NO5S/c10-8(11,12)7(9(13,14)15,4-22(18,19)20)21-6(17)5-1-2-16-3-5/h5,16H,1-4H2,(H,18,19,20)
InChIKeyQKOQWEYMCFWQNV-UHFFFAOYSA-N
MW359.24 g/mol
LogP0.89
Rot. Bonds4

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

3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 134384326) has the molecular formula C9H11F6NO5S and a molecular weight of 359.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID134384326
Molecular FormulaC9H11F6NO5S
Molecular Weight359.24 g/mol
Exact Mass359.03
IUPAC Name3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C1CCNC1
InChIInChI=1S/C9H11F6NO5S/c10-8(11,12)7(9(13,14)15,4-22(18,19)20)21-6(17)5-1-2-16-3-5/h5,16H,1-4H2,(H,18,19,20)
InChIKeyQKOQWEYMCFWQNV-UHFFFAOYSA-N
XLogP0.89
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,3,3,3-Pentafluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid
CID 89771804
1,1-Difluoro-2-(pyrrolidine-3-carbonyloxy)ethanesulfonic acid
CID 89771806
3,3,3-Trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384322
3,3,3-Trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854937
1,1,3,3,3-Pentafluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonate
CID 155610344
1,1-Difluoro-2-(pyrrolidine-3-carbonyloxy)ethanesulfonate
CID 155610351
1,1-Difluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid
CID 158094966
Tert-butyl 4-chlorosulfonylpyrrolidine-3-carboxylate
CID 168873277

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid (CID 134384326) is 3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C1CCNC1.
What is the InChIKey of 3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is QKOQWEYMCFWQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6NO5S/c10-8(11,12)7(9(13,14)15,4-22(18,19)20)21-6(17)5-1-2-16-3-5/h5,16H,1-4H2,(H,18,19,20).
What are the key properties of 3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 359.24 g/mol, XLogP of 0.89, 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-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 134384326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).