1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]heptane-1-sulfonic acid

C11HF23O5S — CID 139597965

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]heptane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C11HF23O5S/c12-1(13,3(16,17)5(20,21)11(33,34)40(35,36)37)2(14,15)4(18,19)7(25,26)38-9(29,30)10(31,32)39-8(27,28)6(22,23)24/h(H,35,36,37)
InChIKeyYBJQDBPPOQBFQK-UHFFFAOYSA-N
MW682.14 g/mol
LogP6.61
Rot. Bonds12

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]heptane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]heptane-1-sulfonic acid (PubChem CID 139597965) has the molecular formula C11HF23O5S and a molecular weight of 682.14 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]heptane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]heptane-1-sulfonic acid
PubChem CID139597965
Molecular FormulaC11HF23O5S
Molecular Weight682.14 g/mol
Exact Mass681.92
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]heptane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C11HF23O5S/c12-1(13,3(16,17)5(20,21)11(33,34)40(35,36)37)2(14,15)4(18,19)7(25,26)38-9(29,30)10(31,32)39-8(27,28)6(22,23)24/h(H,35,36,37)
InChIKeyYBJQDBPPOQBFQK-UHFFFAOYSA-N
XLogP6.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.14
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]heptane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]heptane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]heptane-1-sulfonic acid (CID 139597965) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]heptane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]heptane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]heptane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]heptane-1-sulfonic acid?
The InChIKey is YBJQDBPPOQBFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11HF23O5S/c12-1(13,3(16,17)5(20,21)11(33,34)40(35,36)37)2(14,15)4(18,19)7(25,26)38-9(29,30)10(31,32)39-8(27,28)6(22,23)24/h(H,35,36,37).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]heptane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]heptane-1-sulfonic acid has a molecular weight of 682.14 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]heptane-1-sulfonic acid is sourced from PubChem (CID 139597965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).