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

C6H3F11O3S — CID 56776505

IUPAC2,2-difluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OCC(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H3F11O3S/c7-2(8)1-20-21(18,19)6(16,17)4(11,12)3(9,10)5(13,14)15/h2H,1H2
InChIKeySDJUPHWJHCYGLN-UHFFFAOYSA-N
MW364.13 g/mol
LogP3.02
Rot. Bonds6

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

2,2-difluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 56776505) has the molecular formula C6H3F11O3S and a molecular weight of 364.13 g/mol. Its IUPAC name is 2,2-difluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name2,2-difluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID56776505
Molecular FormulaC6H3F11O3S
Molecular Weight364.13 g/mol
Exact Mass363.96
IUPAC Name2,2-difluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OCC(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H3F11O3S/c7-2(8)1-20-21(18,19)6(16,17)4(11,12)3(9,10)5(13,14)15/h2H,1H2
InChIKeySDJUPHWJHCYGLN-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.13
LogP ≤ 53.02
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

2,2,3,3-tetrafluoropropyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23505222
3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)propyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87128204
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 98463141
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosane-1-sulfonate
CID 88836150
[2,2,3,3,4,4,5,5-octafluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 54269299
2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 87182986
sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87639671
bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)gallanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 16688281
triethylsilyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22506111
benzyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 45379801
1,1,1-trifluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 14292219
6-(2-hexoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrofluoride
CID 18995497

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 2,2-difluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 56776505) is 2,2-difluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 2,2-difluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 2,2-difluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OCC(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2-difluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is SDJUPHWJHCYGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F11O3S/c7-2(8)1-20-21(18,19)6(16,17)4(11,12)3(9,10)5(13,14)15/h2H,1H2.
What are the key properties of 2,2-difluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
2,2-difluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 364.13 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 56776505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).