1,1,2,2-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluorobutoxy)ethanesulfonate

C6H2F11O4S- — CID 162679376

IUPAC1,1,2,2-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluorobutoxy)ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)C(F)F
InChIInChI=1S/C6H3F11O4S/c7-1(2(8)9)3(10,11)4(12,13)21-5(14,15)6(16,17)22(18,19)20/h1-2H,(H,18,19,20)/p-1
InChIKeyCKTIYOQFGDQDJI-UHFFFAOYSA-M
MW379.12 g/mol
LogP2.57
Rot. Bonds7

About 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluorobutoxy)ethanesulfonate

1,1,2,2-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluorobutoxy)ethanesulfonate (PubChem CID 162679376) has the molecular formula C6H2F11O4S- and a molecular weight of 379.12 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluorobutoxy)ethanesulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluorobutoxy)ethanesulfonate
PubChem CID162679376
Molecular FormulaC6H2F11O4S-
Molecular Weight379.12 g/mol
Exact Mass378.95
IUPAC Name1,1,2,2-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluorobutoxy)ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)C(F)F
InChIInChI=1S/C6H3F11O4S/c7-1(2(8)9)3(10,11)4(12,13)21-5(14,15)6(16,17)22(18,19)20/h1-2H,(H,18,19,20)/p-1
InChIKeyCKTIYOQFGDQDJI-UHFFFAOYSA-M
XLogP2.57
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.12
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,1,2,2,3,4,4-heptafluorobutoxy)ethanesulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluorobutoxy)ethanesulfonate (CID 162679376) is 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluorobutoxy)ethanesulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluorobutoxy)ethanesulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluorobutoxy)ethanesulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)C(F)F.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluorobutoxy)ethanesulfonate?
The InChIKey is CKTIYOQFGDQDJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H3F11O4S/c7-1(2(8)9)3(10,11)4(12,13)21-5(14,15)6(16,17)22(18,19)20/h1-2H,(H,18,19,20)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluorobutoxy)ethanesulfonate?
1,1,2,2-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluorobutoxy)ethanesulfonate has a molecular weight of 379.12 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,4,4-heptafluorobutoxy)ethanesulfonate is sourced from PubChem (CID 162679376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).