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

C6H2F12O3S — CID 18182756

IUPAC1,1,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OC(F)(F)CF)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H2F12O3S/c7-1-2(8,9)21-22(19,20)6(17,18)4(12,13)3(10,11)5(14,15)16/h1H2
InChIKeyLOBCKKHUUIOCHI-UHFFFAOYSA-N
MW382.12 g/mol
LogP3.32
Rot. Bonds6

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

1,1,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18182756) has the molecular formula C6H2F12O3S and a molecular weight of 382.12 g/mol. Its IUPAC name is 1,1,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name1,1,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID18182756
Molecular FormulaC6H2F12O3S
Molecular Weight382.12 g/mol
Exact Mass381.95
IUPAC Name1,1,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OC(F)(F)CF)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H2F12O3S/c7-1-2(8,9)21-22(19,20)6(17,18)4(12,13)3(10,11)5(14,15)16/h1H2
InChIKeyLOBCKKHUUIOCHI-UHFFFAOYSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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

2,2,2-Trifluoroethyl perfluorobutylsulfonate
CID 2777144
Potassium 1,1,2,2,3,3,4,4-octafluorobutane-1-sulphonate
CID 23692701
2,2,3,3,4,4,4-Heptafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 2782371
1,1,1,3,3,3-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
2H-6:2 PFAES ion
CID 162679376
Trifluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 12871823
1,1,2,2,2-Pentafluoroethyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 12694827
Ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 15666285

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 1,1,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18182756) is 1,1,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 1,1,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 1,1,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OC(F)(F)CF)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is LOBCKKHUUIOCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F12O3S/c7-1-2(8,9)21-22(19,20)6(17,18)4(12,13)3(10,11)5(14,15)16/h1H2.
What are the key properties of 1,1,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
1,1,2-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, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18182756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).