1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanesulfonate

C8F17O5S- — CID 23533147

IUPAC1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanesulfonate
SMILESO=S(=O)([O-])C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8HF17O5S/c9-1(10,3(12,13)14)6(21,22)29-2(11,4(15,16)17)7(23,24)30-8(25,5(18,19)20)31(26,27)28/h(H,26,27,28)/p-1
InChIKeyNSJHZKUKMRJYSI-UHFFFAOYSA-M
MW531.12 g/mol
LogP4.36
Rot. Bonds7

About 1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanesulfonate

1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanesulfonate (PubChem CID 23533147) has the molecular formula C8F17O5S- and a molecular weight of 531.12 g/mol. Its IUPAC name is 1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanesulfonate.

Molecular Properties

Compound Name1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanesulfonate
PubChem CID23533147
Molecular FormulaC8F17O5S-
Molecular Weight531.12 g/mol
Exact Mass530.92
IUPAC Name1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanesulfonate
SMILESO=S(=O)([O-])C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8HF17O5S/c9-1(10,3(12,13)14)6(21,22)29-2(11,4(15,16)17)7(23,24)30-8(25,5(18,19)20)31(26,27)28/h(H,26,27,28)/p-1
InChIKeyNSJHZKUKMRJYSI-UHFFFAOYSA-M
XLogP4.36
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.12
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanesulfonate?
The IUPAC name of 1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanesulfonate (CID 23533147) is 1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanesulfonate.
What is the SMILES notation for 1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanesulfonate?
The canonical SMILES for 1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanesulfonate is O=S(=O)([O-])C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanesulfonate?
The InChIKey is NSJHZKUKMRJYSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8HF17O5S/c9-1(10,3(12,13)14)6(21,22)29-2(11,4(15,16)17)7(23,24)30-8(25,5(18,19)20)31(26,27)28/h(H,26,27,28)/p-1.
What are the key properties of 1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanesulfonate?
1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanesulfonate has a molecular weight of 531.12 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethanesulfonate is sourced from PubChem (CID 23533147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).