1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)ethanesulfonic acid

C6H3F11O4S — CID 14028423

IUPAC1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H3F11O4S/c7-2(8,3(9,10)4(11,12)13)1-21-5(14,15)6(16,17)22(18,19)20/h1H2,(H,18,19,20)
InChIKeyMOMLRHWFWCMSBY-UHFFFAOYSA-N
MW380.13 g/mol
LogP2.91
Rot. Bonds6

About 1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)ethanesulfonic acid

1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)ethanesulfonic acid (PubChem CID 14028423) has the molecular formula C6H3F11O4S and a molecular weight of 380.13 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)ethanesulfonic acid
PubChem CID14028423
Molecular FormulaC6H3F11O4S
Molecular Weight380.13 g/mol
Exact Mass379.96
IUPAC Name1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H3F11O4S/c7-2(8,3(9,10)4(11,12)13)1-21-5(14,15)6(16,17)22(18,19)20/h1H2,(H,18,19,20)
InChIKeyMOMLRHWFWCMSBY-UHFFFAOYSA-N
XLogP2.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.13
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)ethanesulfonic acid (CID 14028423) is 1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)ethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)ethanesulfonic acid?
The InChIKey is MOMLRHWFWCMSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F11O4S/c7-2(8,3(9,10)4(11,12)13)1-21-5(14,15)6(16,17)22(18,19)20/h1H2,(H,18,19,20).
What are the key properties of 1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)ethanesulfonic acid has a molecular weight of 380.13 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutoxy)ethanesulfonic acid is sourced from PubChem (CID 14028423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).