3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

C13H12F12O7S — CID 134379923

IUPAC3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESCCC(OC(=O)CCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12F12O7S/c1-2-8(10(14,15)16,11(17,18)19)31-6(26)3-4-7(27)32-9(12(20,21)22,13(23,24)25)5-33(28,29)30/h2-5H2,1H3,(H,28,29,30)
InChIKeyFKTVSHVTPUJATR-UHFFFAOYSA-N
MW540.28 g/mol
LogP3.88
Rot. Bonds8

About 3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 134379923) has the molecular formula C13H12F12O7S and a molecular weight of 540.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID134379923
Molecular FormulaC13H12F12O7S
Molecular Weight540.28 g/mol
Exact Mass540.01
IUPAC Name3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESCCC(OC(=O)CCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12F12O7S/c1-2-8(10(14,15)16,11(17,18)19)31-6(26)3-4-7(27)32-9(12(20,21)22,13(23,24)25)5-33(28,29)30/h2-5H2,1H3,(H,28,29,30)
InChIKeyFKTVSHVTPUJATR-UHFFFAOYSA-N
XLogP3.88
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.28
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-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

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 134379923) is 3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is CCC(OC(=O)CCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is FKTVSHVTPUJATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F12O7S/c1-2-8(10(14,15)16,11(17,18)19)31-6(26)3-4-7(27)32-9(12(20,21)22,13(23,24)25)5-33(28,29)30/h2-5H2,1H3,(H,28,29,30).
What are the key properties of 3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 540.28 g/mol, XLogP of 3.88, 8 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-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 134379923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).