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

C6H5F9O3S — CID 15666285

IUPACethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F9O3S/c1-2-18-19(16,17)6(14,15)4(9,10)3(7,8)5(11,12)13/h2H2,1H3
InChIKeyPQXXPJWLRBRTET-UHFFFAOYSA-N
MW328.15 g/mol
LogP2.78
Rot. Bonds5

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

ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 15666285) has the molecular formula C6H5F9O3S and a molecular weight of 328.15 g/mol. Its IUPAC name is ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Nameethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID15666285
Molecular FormulaC6H5F9O3S
Molecular Weight328.15 g/mol
Exact Mass327.98
IUPAC Nameethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F9O3S/c1-2-18-19(16,17)6(14,15)4(9,10)3(7,8)5(11,12)13/h2H2,1H3
InChIKeyPQXXPJWLRBRTET-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 52.78
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
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
Methyl nonafluorobutanesulfonate
CID 2782761
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
2-Fluoro-2-methylpropyl trifluoromethanesulfonate
CID 12165534
2,2,3,3,4,4,4-Heptafluorobutyl methanesulfonate
CID 95757136

Frequently Asked Questions

What is the IUPAC name of ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 15666285) is ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is PQXXPJWLRBRTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F9O3S/c1-2-18-19(16,17)6(14,15)4(9,10)3(7,8)5(11,12)13/h2H2,1H3.
What are the key properties of ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 328.15 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 15666285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).