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

C18H12F20O6S2 — CID 139483644

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

bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl] (Z)-but-2-enedioate (PubChem CID 139483644) has the molecular formula C18H12F20O6S2 and a molecular weight of 768.38 g/mol. Its IUPAC name is bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl] (Z)-but-2-enedioate.

Molecular Properties

• Compound Name: bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl] (Z)-but-2-enedioate
• PubChem CID: 139483644
• Molecular Formula: C18H12F20O6S2
• Molecular Weight: 768.38 g/mol
• Exact Mass: 767.98
• IUPAC Name: bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl] (Z)-but-2-enedioate
• SMILES: O=C(/C=C\C(=O)OCCSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)OCCSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C18H12F20O6S2/c19-9(43-17(35,36)13(25,26)15(29,30)31)11(21,22)45-5-3-41-7(39)1-2-8(40)42-4-6-46-12(23,24)10(20)44-18(37,38)14(27,28)16(32,33)34/h1-2,9-10H,3-6H2/b2-1-
• InChIKey: LTFLYYXUESYSQX-UPHRSURJSA-N
• XLogP: 7.49
• TPSA: 71.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.38
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

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]sulfanylethyl] (Z)-but-2-enedioate?

The IUPAC name of bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl] (Z)-but-2-enedioate (CID 139483644) is bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl] (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]sulfanylethyl] (Z)-but-2-enedioate?

The canonical SMILES for bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl] (Z)-but-2-enedioate is O=C(/C=C\C(=O)OCCSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)OCCSC(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]sulfanylethyl] (Z)-but-2-enedioate?

The InChIKey is LTFLYYXUESYSQX-UPHRSURJSA-N. The full InChI is InChI=1S/C18H12F20O6S2/c19-9(43-17(35,36)13(25,26)15(29,30)31)11(21,22)45-5-3-41-7(39)1-2-8(40)42-4-6-46-12(23,24)10(20)44-18(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]sulfanylethyl] (Z)-but-2-enedioate?

bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl] (Z)-but-2-enedioate has a molecular weight of 768.38 g/mol, XLogP of 7.49, 18 rotatable bonds, 0 hydrogen bond donors, and 8 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]sulfanylethyl] (Z)-but-2-enedioate is sourced from PubChem (CID 139483644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).