1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid

C12H14F4O8S — CID 118231716

IUPAC1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid
SMILESC=C(COCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)OC1COC(=O)C1
InChIInChI=1S/C12H14F4O8S/c1-7(10(18)24-8-4-9(17)23-6-8)5-22-3-2-11(13,14)12(15,16)25(19,20)21/h8H,1-6H2,(H,19,20,21)
InChIKeyPJLCAEHOXMPUQM-UHFFFAOYSA-N
MW394.30 g/mol
LogP0.92
Rot. Bonds9

About 1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid

1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid (PubChem CID 118231716) has the molecular formula C12H14F4O8S and a molecular weight of 394.30 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid
PubChem CID118231716
Molecular FormulaC12H14F4O8S
Molecular Weight394.30 g/mol
Exact Mass394.03
IUPAC Name1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid
SMILESC=C(COCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)OC1COC(=O)C1
InChIInChI=1S/C12H14F4O8S/c1-7(10(18)24-8-4-9(17)23-6-8)5-22-3-2-11(13,14)12(15,16)25(19,20)21/h8H,1-6H2,(H,19,20,21)
InChIKeyPJLCAEHOXMPUQM-UHFFFAOYSA-N
XLogP0.92
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid (CID 118231716) is 1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid is C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)OC1COC(=O)C1.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid?
The InChIKey is PJLCAEHOXMPUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4O8S/c1-7(10(18)24-8-4-9(17)23-6-8)5-22-3-2-11(13,14)12(15,16)25(19,20)21/h8H,1-6H2,(H,19,20,21).
What are the key properties of 1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid?
1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid has a molecular weight of 394.30 g/mol, XLogP of 0.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid is sourced from PubChem (CID 118231716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).