diethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate

C7H10F6O6S2 — CID 87154749

IUPACdiethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
SMILESCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OCC
InChIInChI=1S/C7H10F6O6S2/c1-3-18-20(14,15)6(10,11)5(8,9)7(12,13)21(16,17)19-4-2/h3-4H2,1-2H3
InChIKeyLMNAZGUIEUZLLA-UHFFFAOYSA-N
MW368.27 g/mol
LogP1.54
Rot. Bonds8

About diethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate

diethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate (PubChem CID 87154749) has the molecular formula C7H10F6O6S2 and a molecular weight of 368.27 g/mol. Its IUPAC name is diethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate.

Molecular Properties

Compound Namediethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
PubChem CID87154749
Molecular FormulaC7H10F6O6S2
Molecular Weight368.27 g/mol
Exact Mass367.98
IUPAC Namediethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
SMILESCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OCC
InChIInChI=1S/C7H10F6O6S2/c1-3-18-20(14,15)6(10,11)5(8,9)7(12,13)21(16,17)19-4-2/h3-4H2,1-2H3
InChIKeyLMNAZGUIEUZLLA-UHFFFAOYSA-N
XLogP1.54
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 51.54
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

1,2-Ethanediyl bis(perfluorobutanesulfonate)
CID 13172602
Ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 15666285
Ethyl 1,1-difluoroethanesulfonate
CID 134881824
1,1,1,2,3,3,3-Heptafluoro-propane-2-sulfinic acid ethyl ester
CID 23233248
Butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18995446
Ethyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 19098750
2-(2,2,2-Trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate
CID 21102754
3-(2,2,2-Trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate
CID 21102776
3-(2,2,3,3,3-Pentafluoropropylsulfonyloxy)propyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102777
3-(2,2,3,3,4,4,4-Heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102778
3-(2,2,3,3,4,4-Hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate
CID 21102781
3-(2,2,3,3-Tetrafluoropropylsulfonyloxy)propyl 2,2,3,3-tetrafluoropropane-1-sulfonate
CID 21102782

Frequently Asked Questions

What is the IUPAC name of diethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
The IUPAC name of diethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate (CID 87154749) is diethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate.
What is the SMILES notation for diethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
The canonical SMILES for diethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate is CCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OCC.
What is the InChIKey of diethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
The InChIKey is LMNAZGUIEUZLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F6O6S2/c1-3-18-20(14,15)6(10,11)5(8,9)7(12,13)21(16,17)19-4-2/h3-4H2,1-2H3.
What are the key properties of diethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
diethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate has a molecular weight of 368.27 g/mol, XLogP of 1.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate is sourced from PubChem (CID 87154749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).