3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate

C12H16F6NO5S- — CID 140854996

IUPAC3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=C(CCCN1CCCC1)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6NO5S/c13-11(14,15)10(12(16,17)18,8-25(21,22)23)24-9(20)4-3-7-19-5-1-2-6-19/h1-8H2,(H,21,22,23)/p-1
InChIKeyKCXJIHATILTICN-UHFFFAOYSA-M
MW400.32 g/mol
LogP1.81
Rot. Bonds7

About 3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate

3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 140854996) has the molecular formula C12H16F6NO5S- and a molecular weight of 400.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID140854996
Molecular FormulaC12H16F6NO5S-
Molecular Weight400.32 g/mol
Exact Mass400.07
IUPAC Name3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=C(CCCN1CCCC1)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6NO5S/c13-11(14,15)10(12(16,17)18,8-25(21,22)23)24-9(20)4-3-7-19-5-1-2-6-19/h1-8H2,(H,21,22,23)/p-1
InChIKeyKCXJIHATILTICN-UHFFFAOYSA-M
XLogP1.81
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate (CID 140854996) is 3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate is O=C(CCCN1CCCC1)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is KCXJIHATILTICN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17F6NO5S/c13-11(14,15)10(12(16,17)18,8-25(21,22)23)24-9(20)4-3-7-19-5-1-2-6-19/h1-8H2,(H,21,22,23)/p-1.
What are the key properties of 3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 400.32 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 140854996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).