1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoropropoxy)butoxy]ethanesulfonate

C9H11F8O5S- — CID 123796499

IUPAC1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoropropoxy)butoxy]ethanesulfonate
SMILESCC(F)(F)C(F)(F)OCCCCOC(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C9H12F8O5S/c1-6(10,11)7(12,13)21-4-2-3-5-22-8(14,15)9(16,17)23(18,19)20/h2-5H2,1H3,(H,18,19,20)/p-1
InChIKeyLAXQHFGFMVKKDC-UHFFFAOYSA-M
MW383.23 g/mol
LogP2.78
Rot. Bonds10

About 1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoropropoxy)butoxy]ethanesulfonate

1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoropropoxy)butoxy]ethanesulfonate (PubChem CID 123796499) has the molecular formula C9H11F8O5S- and a molecular weight of 383.23 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoropropoxy)butoxy]ethanesulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoropropoxy)butoxy]ethanesulfonate
PubChem CID123796499
Molecular FormulaC9H11F8O5S-
Molecular Weight383.23 g/mol
Exact Mass383.02
IUPAC Name1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoropropoxy)butoxy]ethanesulfonate
SMILESCC(F)(F)C(F)(F)OCCCCOC(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C9H12F8O5S/c1-6(10,11)7(12,13)21-4-2-3-5-22-8(14,15)9(16,17)23(18,19)20/h2-5H2,1H3,(H,18,19,20)/p-1
InChIKeyLAXQHFGFMVKKDC-UHFFFAOYSA-M
XLogP2.78
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(1,1,2,2-tetrafluoropropoxy)butoxy]ethanesulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoropropoxy)butoxy]ethanesulfonate (CID 123796499) is 1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoropropoxy)butoxy]ethanesulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoropropoxy)butoxy]ethanesulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoropropoxy)butoxy]ethanesulfonate is CC(F)(F)C(F)(F)OCCCCOC(F)(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoropropoxy)butoxy]ethanesulfonate?
The InChIKey is LAXQHFGFMVKKDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12F8O5S/c1-6(10,11)7(12,13)21-4-2-3-5-22-8(14,15)9(16,17)23(18,19)20/h2-5H2,1H3,(H,18,19,20)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoropropoxy)butoxy]ethanesulfonate?
1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoropropoxy)butoxy]ethanesulfonate has a molecular weight of 383.23 g/mol, XLogP of 2.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoropropoxy)butoxy]ethanesulfonate is sourced from PubChem (CID 123796499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).