bis(2,2,2-trifluoroethyl) 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate

C7H4F12O6S2 — CID 87155220

IUPACbis(2,2,2-trifluoroethyl) 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
SMILESO=S(=O)(OCC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C7H4F12O6S2/c8-3(9,10)1-24-26(20,21)6(16,17)5(14,15)7(18,19)27(22,23)25-2-4(11,12)13/h1-2H2
InChIKeyJUJCNQOSXGILKN-UHFFFAOYSA-N
MW476.21 g/mol
LogP2.62
Rot. Bonds8

About bis(2,2,2-trifluoroethyl) 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate

bis(2,2,2-trifluoroethyl) 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate (PubChem CID 87155220) has the molecular formula C7H4F12O6S2 and a molecular weight of 476.21 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
PubChem CID87155220
Molecular FormulaC7H4F12O6S2
Molecular Weight476.21 g/mol
Exact Mass475.93
IUPAC Namebis(2,2,2-trifluoroethyl) 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
SMILESO=S(=O)(OCC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C7H4F12O6S2/c8-3(9,10)1-24-26(20,21)6(16,17)5(14,15)7(18,19)27(22,23)25-2-4(11,12)13/h1-2H2
InChIKeyJUJCNQOSXGILKN-UHFFFAOYSA-N
XLogP2.62
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.21
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
1,2-Ethanediyl bis(perfluorobutanesulfonate)
CID 13172602
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
1,3-Bis(trifluoromethylsulfonyloxy)propane
CID 10712156
1,2-Bis(trifluoromethylsulfonyloxy)ethane
CID 11045622
3,3,3-Trifluoropropyl trifluoromethanesulfonate
CID 14132849
2,2,3,3-Tetrafluorobutane-1,4-diyl bis(trifluoromethanesulfonate)
CID 14943853
Ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 15666285
1,1,1,2,3,3,3-Heptafluoro-propane-2-sulfinic acid ethyl ester
CID 23233248
Ethyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 19098750

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate (CID 87155220) is bis(2,2,2-trifluoroethyl) 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate is O=S(=O)(OCC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
The InChIKey is JUJCNQOSXGILKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F12O6S2/c8-3(9,10)1-24-26(20,21)6(16,17)5(14,15)7(18,19)27(22,23)25-2-4(11,12)13/h1-2H2.
What are the key properties of bis(2,2,2-trifluoroethyl) 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
bis(2,2,2-trifluoroethyl) 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate has a molecular weight of 476.21 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate is sourced from PubChem (CID 87155220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).