2-[3-[difluoro-(3,3,4,7,7,8,8-heptafluoro-2,2,5,5,6,6,9,9-octamethyldecan-4-yl)oxymethyl]-3,4,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoroethanesulfonic acid

C26H37F17O5S — CID 88858319

IUPAC2-[3-[difluoro-(3,3,4,7,7,8,8-heptafluoro-2,2,5,5,6,6,9,9-octamethyldecan-4-yl)oxymethyl]-3,4,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESCC(C)(C)C(F)(F)C(F)(F)C(C)(C)C(C)(C)C(F)(OC(F)(F)C(F)(C(F)(F)F)C(C)(C)OC(F)(F)C(F)(F)S(=O)(=O)O)C(F)(F)C(C)(C)C
InChIInChI=1S/C26H37F17O5S/c1-13(2,3)19(28,29)21(32,33)15(7,8)16(9,10)22(34,20(30,31)14(4,5)6)48-24(38,39)18(27,23(35,36)37)17(11,12)47-25(40,41)26(42,43)49(44,45)46/h1-12H3,(H,44,45,46)
InChIKeyXNPUFTCPPKIJPN-UHFFFAOYSA-N
MW784.61 g/mol
LogP10.45
Rot. Bonds13

About 2-[3-[difluoro-(3,3,4,7,7,8,8-heptafluoro-2,2,5,5,6,6,9,9-octamethyldecan-4-yl)oxymethyl]-3,4,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoroethanesulfonic acid

2-[3-[difluoro-(3,3,4,7,7,8,8-heptafluoro-2,2,5,5,6,6,9,9-octamethyldecan-4-yl)oxymethyl]-3,4,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 88858319) has the molecular formula C26H37F17O5S and a molecular weight of 784.61 g/mol. Its IUPAC name is 2-[3-[difluoro-(3,3,4,7,7,8,8-heptafluoro-2,2,5,5,6,6,9,9-octamethyldecan-4-yl)oxymethyl]-3,4,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[3-[difluoro-(3,3,4,7,7,8,8-heptafluoro-2,2,5,5,6,6,9,9-octamethyldecan-4-yl)oxymethyl]-3,4,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoroethanesulfonic acid
PubChem CID88858319
Molecular FormulaC26H37F17O5S
Molecular Weight784.61 g/mol
Exact Mass784.21
IUPAC Name2-[3-[difluoro-(3,3,4,7,7,8,8-heptafluoro-2,2,5,5,6,6,9,9-octamethyldecan-4-yl)oxymethyl]-3,4,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESCC(C)(C)C(F)(F)C(F)(F)C(C)(C)C(C)(C)C(F)(OC(F)(F)C(F)(C(F)(F)F)C(C)(C)OC(F)(F)C(F)(F)S(=O)(=O)O)C(F)(F)C(C)(C)C
InChIInChI=1S/C26H37F17O5S/c1-13(2,3)19(28,29)21(32,33)15(7,8)16(9,10)22(34,20(30,31)14(4,5)6)48-24(38,39)18(27,23(35,36)37)17(11,12)47-25(40,41)26(42,43)49(44,45)46/h1-12H3,(H,44,45,46)
InChIKeyXNPUFTCPPKIJPN-UHFFFAOYSA-N
XLogP10.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.61
LogP ≤ 510.45
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 2-[3-[difluoro-(3,3,4,7,7,8,8-heptafluoro-2,2,5,5,6,6,9,9-octamethyldecan-4-yl)oxymethyl]-3,4,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoroethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[difluoro-(3,3,4,7,7,8,8-heptafluoro-2,2,5,5,6,6,9,9-octamethyldecan-4-yl)oxymethyl]-3,4,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoroethanesulfonic acid?
The IUPAC name of 2-[3-[difluoro-(3,3,4,7,7,8,8-heptafluoro-2,2,5,5,6,6,9,9-octamethyldecan-4-yl)oxymethyl]-3,4,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoroethanesulfonic acid (CID 88858319) is 2-[3-[difluoro-(3,3,4,7,7,8,8-heptafluoro-2,2,5,5,6,6,9,9-octamethyldecan-4-yl)oxymethyl]-3,4,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoroethanesulfonic acid.
What is the SMILES notation for 2-[3-[difluoro-(3,3,4,7,7,8,8-heptafluoro-2,2,5,5,6,6,9,9-octamethyldecan-4-yl)oxymethyl]-3,4,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoroethanesulfonic acid?
The canonical SMILES for 2-[3-[difluoro-(3,3,4,7,7,8,8-heptafluoro-2,2,5,5,6,6,9,9-octamethyldecan-4-yl)oxymethyl]-3,4,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoroethanesulfonic acid is CC(C)(C)C(F)(F)C(F)(F)C(C)(C)C(C)(C)C(F)(OC(F)(F)C(F)(C(F)(F)F)C(C)(C)OC(F)(F)C(F)(F)S(=O)(=O)O)C(F)(F)C(C)(C)C.
What is the InChIKey of 2-[3-[difluoro-(3,3,4,7,7,8,8-heptafluoro-2,2,5,5,6,6,9,9-octamethyldecan-4-yl)oxymethyl]-3,4,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoroethanesulfonic acid?
The InChIKey is XNPUFTCPPKIJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F17O5S/c1-13(2,3)19(28,29)21(32,33)15(7,8)16(9,10)22(34,20(30,31)14(4,5)6)48-24(38,39)18(27,23(35,36)37)17(11,12)47-25(40,41)26(42,43)49(44,45)46/h1-12H3,(H,44,45,46).
What are the key properties of 2-[3-[difluoro-(3,3,4,7,7,8,8-heptafluoro-2,2,5,5,6,6,9,9-octamethyldecan-4-yl)oxymethyl]-3,4,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoroethanesulfonic acid?
2-[3-[difluoro-(3,3,4,7,7,8,8-heptafluoro-2,2,5,5,6,6,9,9-octamethyldecan-4-yl)oxymethyl]-3,4,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 784.61 g/mol, XLogP of 10.45, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[difluoro-(3,3,4,7,7,8,8-heptafluoro-2,2,5,5,6,6,9,9-octamethyldecan-4-yl)oxymethyl]-3,4,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 88858319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).