(E)-1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]but-2-ene-2-sulfonate

C18H11F20O9S3- — CID 153429855

About (E)-1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]but-2-ene-2-sulfonate

(E)-1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]but-2-ene-2-sulfonate (PubChem CID 153429855) has the molecular formula C18H11F20O9S3- and a molecular weight of 847.44 g/mol. Its IUPAC name is (E)-1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]but-2-ene-2-sulfonate.

Molecular Properties

• Compound Name: (E)-1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]but-2-ene-2-sulfonate
• PubChem CID: 153429855
• Molecular Formula: C18H11F20O9S3-
• Molecular Weight: 847.44 g/mol
• Exact Mass: 846.93
• IUPAC Name: (E)-1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]but-2-ene-2-sulfonate
• SMILES: O=C(/C=C(\C(=O)OCCSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)[O-])OCCSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C18H12F20O9S3/c19-9(46-17(35,36)13(25,26)15(29,30)31)11(21,22)48-3-1-44-7(39)5-6(50(41,42)43)8(40)45-2-4-49-12(23,24)10(20)47-18(37,38)14(27,28)16(32,33)34/h5,9-10H,1-4H2,(H,41,42,43)/p-1/b6-5+
• InChIKey: ORDJYHOPMJWTSG-AATRIKPKSA-M
• XLogP: 6.36
• TPSA: 128.26 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.44
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]but-2-ene-2-sulfonate?

The IUPAC name of (E)-1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]but-2-ene-2-sulfonate (CID 153429855) is (E)-1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]but-2-ene-2-sulfonate.

What is the SMILES notation for (E)-1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]but-2-ene-2-sulfonate?

The canonical SMILES for (E)-1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]but-2-ene-2-sulfonate is O=C(/C=C(\C(=O)OCCSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)[O-])OCCSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of (E)-1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]but-2-ene-2-sulfonate?

The InChIKey is ORDJYHOPMJWTSG-AATRIKPKSA-M. The full InChI is InChI=1S/C18H12F20O9S3/c19-9(46-17(35,36)13(25,26)15(29,30)31)11(21,22)48-3-1-44-7(39)5-6(50(41,42)43)8(40)45-2-4-49-12(23,24)10(20)47-18(37,38)14(27,28)16(32,33)34/h5,9-10H,1-4H2,(H,41,42,43)/p-1/b6-5+.

What are the key properties of (E)-1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]but-2-ene-2-sulfonate?

(E)-1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]but-2-ene-2-sulfonate has a molecular weight of 847.44 g/mol, XLogP of 6.36, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]but-2-ene-2-sulfonate is sourced from PubChem (CID 153429855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).