1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]nonane-1-sulfonic acid

C13HF27O5S — CID 162679369

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]nonane-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)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C13HF27O5S/c14-1(15,3(18,19)5(22,23)7(26,27)13(39,40)46(41,42)43)2(16,17)4(20,21)6(24,25)9(31,32)44-11(35,36)12(37,38)45-10(33,34)8(28,29)30/h(H,41,42,43)
InChIKeyAXQCGPUNDGNONQ-UHFFFAOYSA-N
MW782.16 g/mol
LogP7.88
Rot. Bonds14

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]nonane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]nonane-1-sulfonic acid (PubChem CID 162679369) has the molecular formula C13HF27O5S and a molecular weight of 782.16 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]nonane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]nonane-1-sulfonic acid
PubChem CID162679369
Molecular FormulaC13HF27O5S
Molecular Weight782.16 g/mol
Exact Mass781.91
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]nonane-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)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C13HF27O5S/c14-1(15,3(18,19)5(22,23)7(26,27)13(39,40)46(41,42)43)2(16,17)4(20,21)6(24,25)9(31,32)44-11(35,36)12(37,38)45-10(33,34)8(28,29)30/h(H,41,42,43)
InChIKeyAXQCGPUNDGNONQ-UHFFFAOYSA-N
XLogP7.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.16
LogP ≤ 57.88
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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]nonane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]nonane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]nonane-1-sulfonic acid (CID 162679369) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]nonane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]nonane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]nonane-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)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]nonane-1-sulfonic acid?
The InChIKey is AXQCGPUNDGNONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13HF27O5S/c14-1(15,3(18,19)5(22,23)7(26,27)13(39,40)46(41,42)43)2(16,17)4(20,21)6(24,25)9(31,32)44-11(35,36)12(37,38)45-10(33,34)8(28,29)30/h(H,41,42,43).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]nonane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]nonane-1-sulfonic acid has a molecular weight of 782.16 g/mol, XLogP of 7.88, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]nonane-1-sulfonic acid is sourced from PubChem (CID 162679369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).