methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate

C5H7F6NO7S3 — CID 89446881

IUPACmethyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate
SMILESCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O
InChIInChI=1S/C5H7F6NO7S3/c1-19-22(17,18)5(10,11)3(6,7)4(8,9)21(15,16)12-20(2,13)14/h12H,1-2H3
InChIKeyQPOGFDGUUFYLHI-UHFFFAOYSA-N
MW403.30 g/mol
LogP-0.34
Rot. Bonds7

About methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate

methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate (PubChem CID 89446881) has the molecular formula C5H7F6NO7S3 and a molecular weight of 403.30 g/mol. Its IUPAC name is methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate.

Molecular Properties

Compound Namemethyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate
PubChem CID89446881
Molecular FormulaC5H7F6NO7S3
Molecular Weight403.30 g/mol
Exact Mass402.93
IUPAC Namemethyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate
SMILESCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O
InChIInChI=1S/C5H7F6NO7S3/c1-19-22(17,18)5(10,11)3(6,7)4(8,9)21(15,16)12-20(2,13)14/h12H,1-2H3
InChIKeyQPOGFDGUUFYLHI-UHFFFAOYSA-N
XLogP-0.34
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate 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

1,1,2,2,2-pentafluoro-N-methylsulfonylethanesulfonamide
CID 58981321
1,1,2,2,3,3-hexafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)butane-1-sulfonamide
CID 57983880
N-(1,1-difluoroethylsulfonyl)-1,1,2,2,3,3,3-heptafluoropropane-1-sulfonamide
CID 57983884
1,1,2,2-tetrafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)propane-1-sulfonamide
CID 57983888
1,1,2,2-tetrafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 57983894
1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)butane-1-sulfonamide
CID 57983895
1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2-tetrafluoropropylsulfonyl)propane-1-sulfonamide
CID 57983896
1,1,2,2,3,3-hexafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)butane-1-sulfonamide
CID 57983899
1,1,2,2,3-pentafluoro-N-methylsulfonylpropane-1-sulfonamide
CID 58108248
1,1,2,2,3,3-Hexafluoro-3-(2-fluoropropan-2-ylsulfonylsulfamoyl)propane-1-sulfinate
CID 58695513
1,1,2,2,3,3-Hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonyl fluoride
CID 58852799
1,1,2,2,3,3,3-heptafluoro-N-methylsulfonylpropane-1-sulfonamide
CID 58981319

Frequently Asked Questions

What is the IUPAC name of methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate?
The IUPAC name of methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate (CID 89446881) is methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate.
What is the SMILES notation for methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate?
The canonical SMILES for methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate is COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O.
What is the InChIKey of methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate?
The InChIKey is QPOGFDGUUFYLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F6NO7S3/c1-19-22(17,18)5(10,11)3(6,7)4(8,9)21(15,16)12-20(2,13)14/h12H,1-2H3.
What are the key properties of methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate?
methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate has a molecular weight of 403.30 g/mol, XLogP of -0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate is sourced from PubChem (CID 89446881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).