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

C9H10F6NO5S- — CID 140854937

IUPAC3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate
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)/p-1
InChIKeyQKOQWEYMCFWQNV-UHFFFAOYSA-M
MW358.24 g/mol
LogP0.55
Rot. Bonds4

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

3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 140854937) has the molecular formula C9H10F6NO5S- and a molecular weight of 358.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID140854937
Molecular FormulaC9H10F6NO5S-
Molecular Weight358.24 g/mol
Exact Mass358.02
IUPAC Name3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate
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)/p-1
InChIKeyQKOQWEYMCFWQNV-UHFFFAOYSA-M
XLogP0.55
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 50.55
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

1,1,3,3,3-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-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384326
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
Tert-butyl 4-methanesulfonylpyrrolidine-3-carboxylate
CID 165486479

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate (CID 140854937) is 3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate 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-sulfonate?
The InChIKey is QKOQWEYMCFWQNV-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
3,3,3-trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 358.24 g/mol, XLogP of 0.55, 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-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 140854937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).