3,3,3-trifluoro-2-[(E)-4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)but-2-enoyl]oxypropane-1-sulfonic acid

C11H10F8O7S — CID 134379851

IUPAC3,3,3-trifluoro-2-[(E)-4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)but-2-enoyl]oxypropane-1-sulfonic acid
SMILESCC(F)(F)C(OC(=O)/C=C/C(=O)OC(CS(=O)(=O)O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F8O7S/c1-9(12,13)8(11(17,18)19)26-7(21)3-2-6(20)25-5(10(14,15)16)4-27(22,23)24/h2-3,5,8H,4H2,1H3,(H,22,23,24)/b3-2+
InChIKeyZLJDUVFTDFLDNN-NSCUHMNNSA-N
MW438.25 g/mol
LogP2.03
Rot. Bonds7

About 3,3,3-trifluoro-2-[(E)-4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)but-2-enoyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-[(E)-4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)but-2-enoyl]oxypropane-1-sulfonic acid (PubChem CID 134379851) has the molecular formula C11H10F8O7S and a molecular weight of 438.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(E)-4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)but-2-enoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(E)-4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)but-2-enoyl]oxypropane-1-sulfonic acid
PubChem CID134379851
Molecular FormulaC11H10F8O7S
Molecular Weight438.25 g/mol
Exact Mass438.00
IUPAC Name3,3,3-trifluoro-2-[(E)-4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)but-2-enoyl]oxypropane-1-sulfonic acid
SMILESCC(F)(F)C(OC(=O)/C=C/C(=O)OC(CS(=O)(=O)O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F8O7S/c1-9(12,13)8(11(17,18)19)26-7(21)3-2-6(20)25-5(10(14,15)16)4-27(22,23)24/h2-3,5,8H,4H2,1H3,(H,22,23,24)/b3-2+
InChIKeyZLJDUVFTDFLDNN-NSCUHMNNSA-N
XLogP2.03
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(E)-4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)but-2-enoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(E)-4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)but-2-enoyl]oxypropane-1-sulfonic acid (CID 134379851) is 3,3,3-trifluoro-2-[(E)-4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)but-2-enoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(E)-4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)but-2-enoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(E)-4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)but-2-enoyl]oxypropane-1-sulfonic acid is CC(F)(F)C(OC(=O)/C=C/C(=O)OC(CS(=O)(=O)O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(E)-4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)but-2-enoyl]oxypropane-1-sulfonic acid?
The InChIKey is ZLJDUVFTDFLDNN-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H10F8O7S/c1-9(12,13)8(11(17,18)19)26-7(21)3-2-6(20)25-5(10(14,15)16)4-27(22,23)24/h2-3,5,8H,4H2,1H3,(H,22,23,24)/b3-2+.
What are the key properties of 3,3,3-trifluoro-2-[(E)-4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)but-2-enoyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-[(E)-4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)but-2-enoyl]oxypropane-1-sulfonic acid has a molecular weight of 438.25 g/mol, XLogP of 2.03, 7 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-[(E)-4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)but-2-enoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 134379851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).