dimethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate

C5H6F6O6S2 — CID 87156656

IUPACdimethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
SMILESCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC
InChIInChI=1S/C5H6F6O6S2/c1-16-18(12,13)4(8,9)3(6,7)5(10,11)19(14,15)17-2/h1-2H3
InChIKeyZRGJWDKVOSUZTL-UHFFFAOYSA-N
MW340.22 g/mol
LogP0.76
Rot. Bonds6

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

dimethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate (PubChem CID 87156656) has the molecular formula C5H6F6O6S2 and a molecular weight of 340.22 g/mol. Its IUPAC name is dimethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate.

Molecular Properties

Compound Namedimethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
PubChem CID87156656
Molecular FormulaC5H6F6O6S2
Molecular Weight340.22 g/mol
Exact Mass339.95
IUPAC Namedimethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
SMILESCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC
InChIInChI=1S/C5H6F6O6S2/c1-16-18(12,13)4(8,9)3(6,7)5(10,11)19(14,15)17-2/h1-2H3
InChIKeyZRGJWDKVOSUZTL-UHFFFAOYSA-N
XLogP0.76
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 50.76
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'}

Analyze dimethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl nonafluorobutanesulfonate
CID 2782761
Methyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 21846834
Methyl 1,1,2,2-tetrafluoropropane-1-sulfonate
CID 58070599
Methyl 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate
CID 58070648
Methyl 1,1,3,3-tetrafluoropropane-1-sulfonate
CID 58435980
Methyl 1,1,3,3-tetrafluoro-3-(trioxidanylsulfanyl)propane-1-sulfonate
CID 59833719
Diethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
CID 87154749
Bis(2,2,2-trifluoroethyl) 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
CID 87155220
Methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate
CID 89446881
Methyl 1,1,2,2,3,3-hexafluoro-3-sulfamoylpropane-1-sulfinate
CID 89565744
CID 90706102
CID 90706102
1,1,2,2-Tetrafluoro-2-methoxysulfonylethanesulfonic acid
CID 123359415

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
The IUPAC name of dimethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate (CID 87156656) is dimethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate.
What is the SMILES notation for dimethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
The canonical SMILES for dimethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate is COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC.
What is the InChIKey of dimethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
The InChIKey is ZRGJWDKVOSUZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F6O6S2/c1-16-18(12,13)4(8,9)3(6,7)5(10,11)19(14,15)17-2/h1-2H3.
What are the key properties of dimethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
dimethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate has a molecular weight of 340.22 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate is sourced from PubChem (CID 87156656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).