bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfonylethyl] (Z)-but-2-enedioate

C18H12F20O10S2 — CID 139483927

IUPACbis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfonylethyl] (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OCCS(=O)(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)OCCS(=O)(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H12F20O10S2/c19-9(47-17(35,36)13(25,26)15(29,30)31)11(21,22)49(41,42)5-3-45-7(39)1-2-8(40)46-4-6-50(43,44)12(23,24)10(20)48-18(37,38)14(27,28)16(32,33)34/h1-2,9-10H,3-6H2/b2-1-
InChIKeyXPKAHYJLTCDTGH-UPHRSURJSA-N
MW832.38 g/mol
LogP4.85
Rot. Bonds18

About bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfonylethyl] (Z)-but-2-enedioate

bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfonylethyl] (Z)-but-2-enedioate (PubChem CID 139483927) has the molecular formula C18H12F20O10S2 and a molecular weight of 832.38 g/mol. Its IUPAC name is bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfonylethyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfonylethyl] (Z)-but-2-enedioate
PubChem CID139483927
Molecular FormulaC18H12F20O10S2
Molecular Weight832.38 g/mol
Exact Mass831.96
IUPAC Namebis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfonylethyl] (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OCCS(=O)(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)OCCS(=O)(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H12F20O10S2/c19-9(47-17(35,36)13(25,26)15(29,30)31)11(21,22)49(41,42)5-3-45-7(39)1-2-8(40)46-4-6-50(43,44)12(23,24)10(20)48-18(37,38)14(27,28)16(32,33)34/h1-2,9-10H,3-6H2/b2-1-
InChIKeyXPKAHYJLTCDTGH-UPHRSURJSA-N
XLogP4.85
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500832.38
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfonylethyl] (Z)-but-2-enedioate?
The IUPAC name of bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfonylethyl] (Z)-but-2-enedioate (CID 139483927) is bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfonylethyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfonylethyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfonylethyl] (Z)-but-2-enedioate is O=C(/C=C\C(=O)OCCS(=O)(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)OCCS(=O)(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfonylethyl] (Z)-but-2-enedioate?
The InChIKey is XPKAHYJLTCDTGH-UPHRSURJSA-N. The full InChI is InChI=1S/C18H12F20O10S2/c19-9(47-17(35,36)13(25,26)15(29,30)31)11(21,22)49(41,42)5-3-45-7(39)1-2-8(40)46-4-6-50(43,44)12(23,24)10(20)48-18(37,38)14(27,28)16(32,33)34/h1-2,9-10H,3-6H2/b2-1-.
What are the key properties of bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfonylethyl] (Z)-but-2-enedioate?
bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfonylethyl] (Z)-but-2-enedioate has a molecular weight of 832.38 g/mol, XLogP of 4.85, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfonylethyl] (Z)-but-2-enedioate is sourced from PubChem (CID 139483927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).