2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]propane-1-sulfonic acid

C14H8F22O7S — CID 118335298

IUPAC2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H8F22O7S/c15-4(42-13(33,34)9(23,24)8(21,22)11(27,28)29)6(17,18)40-1-3(2-44(37,38)39)41-7(19,20)5(16)43-14(35,36)10(25,26)12(30,31)32/h3-5H,1-2H2,(H,37,38,39)
InChIKeyDCWCPHOBLLRPLU-UHFFFAOYSA-N
MW738.23 g/mol
LogP6.30
Rot. Bonds16

About 2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]propane-1-sulfonic acid

2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]propane-1-sulfonic acid (PubChem CID 118335298) has the molecular formula C14H8F22O7S and a molecular weight of 738.23 g/mol. Its IUPAC name is 2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]propane-1-sulfonic acid
PubChem CID118335298
Molecular FormulaC14H8F22O7S
Molecular Weight738.23 g/mol
Exact Mass737.96
IUPAC Name2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H8F22O7S/c15-4(42-13(33,34)9(23,24)8(21,22)11(27,28)29)6(17,18)40-1-3(2-44(37,38)39)41-7(19,20)5(16)43-14(35,36)10(25,26)12(30,31)32/h3-5H,1-2H2,(H,37,38,39)
InChIKeyDCWCPHOBLLRPLU-UHFFFAOYSA-N
XLogP6.30
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.23
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]propane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]propane-1-sulfonic acid?
The IUPAC name of 2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]propane-1-sulfonic acid (CID 118335298) is 2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]propane-1-sulfonic acid.
What is the SMILES notation for 2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]propane-1-sulfonic acid?
The canonical SMILES for 2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]propane-1-sulfonic acid is O=S(=O)(O)CC(COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]propane-1-sulfonic acid?
The InChIKey is DCWCPHOBLLRPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F22O7S/c15-4(42-13(33,34)9(23,24)8(21,22)11(27,28)29)6(17,18)40-1-3(2-44(37,38)39)41-7(19,20)5(16)43-14(35,36)10(25,26)12(30,31)32/h3-5H,1-2H2,(H,37,38,39).
What are the key properties of 2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]propane-1-sulfonic acid?
2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]propane-1-sulfonic acid has a molecular weight of 738.23 g/mol, XLogP of 6.30, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]propane-1-sulfonic acid is sourced from PubChem (CID 118335298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).