2,2,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C6H2F12O3S — CID 2777144

IUPAC2,2,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OCC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H2F12O3S/c7-2(8,9)1-21-22(19,20)6(17,18)4(12,13)3(10,11)5(14,15)16/h1H2
InChIKeyKJGYBFLEIPDFNQ-UHFFFAOYSA-N
MW382.12 g/mol
LogP3.32
Rot. Bonds5

About 2,2,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

2,2,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 2777144) has the molecular formula C6H2F12O3S and a molecular weight of 382.12 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID2777144
Molecular FormulaC6H2F12O3S
Molecular Weight382.12 g/mol
Exact Mass381.95
IUPAC Name2,2,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OCC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H2F12O3S/c7-2(8,9)1-21-22(19,20)6(17,18)4(12,13)3(10,11)5(14,15)16/h1H2
InChIKeyKJGYBFLEIPDFNQ-UHFFFAOYSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.12
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1H,1H-Heptafluorobutyl trifluoromethanesulphonate
CID 2774894
Vinyl nonafluoro-1-butanesulfonate
CID 4149914
2,2,3,3-Tetrafluoropropyl trifluoromethanesulfonate
CID 3792475
2,2,3,3,4,4,4-Heptafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 2782371
1,1,1-Trifluoropropan-2-yl nonafluorobutane-1-sulfonate
CID 14292219
1,1,1,3,3,3-Hexafluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 14292220
2,2,3,3-Tetrafluoropropyl nonafluorobutane-1-sulfonate
CID 23505222
2,2-Difluoroethyl nonafluorobutane-1-sulfonate
CID 56776505
2,2,3,3,3-Pentafluoropropyl nonafluorobutane-1-sulfonate
CID 86624658
2,2,3,4,4,4-Hexafluorobutyl nonafluorobutane-1-sulfonate
CID 86638305
1,1,1,3,3,3-Hexafluoroisopropyl Trifluoromethanesulfonate
CID 2775011
2,2,3,3,3-Pentafluoropropyl trifluoromethanesulfonate
CID 2776019

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 2777144) is 2,2,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OCC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is KJGYBFLEIPDFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F12O3S/c7-2(8,9)1-21-22(19,20)6(17,18)4(12,13)3(10,11)5(14,15)16/h1H2.
What are the key properties of 2,2,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
2,2,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 382.12 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 2777144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).