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

C18H13F20O9S3- — CID 142341751

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

1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]butane-2-sulfonate (PubChem CID 142341751) has the molecular formula C18H13F20O9S3- and a molecular weight of 849.45 g/mol. Its IUPAC name is 1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]butane-2-sulfonate.

Molecular Properties

• Compound Name: 1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]butane-2-sulfonate
• PubChem CID: 142341751
• Molecular Formula: C18H13F20O9S3-
• Molecular Weight: 849.45 g/mol
• Exact Mass: 848.94
• IUPAC Name: 1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]butane-2-sulfonate
• SMILES: O=C(CC(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/C18H14F20O9S3/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/h6,9-10H,1-5H2,(H,41,42,43)/p-1
• InChIKey: NCWCLWXESLPYDV-UHFFFAOYSA-M
• XLogP: 6.23
• TPSA: 128.26 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.45
LogP ≤ 5	6.23
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]butane-2-sulfonate (CID 142341751) is 1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]butane-2-sulfonate.

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

The canonical SMILES for 1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]butane-2-sulfonate is O=C(CC(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 1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]butane-2-sulfonate?

The InChIKey is NCWCLWXESLPYDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14F20O9S3/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/h6,9-10H,1-5H2,(H,41,42,43)/p-1.

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

1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]butane-2-sulfonate has a molecular weight of 849.45 g/mol, XLogP of 6.23, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]butane-2-sulfonate is sourced from PubChem (CID 142341751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).