1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonyl fluoride

C4H4F7NO6S3 — CID 58852799

IUPAC1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonyl fluoride
SMILESCS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)F
InChIInChI=1S/C4H4F7NO6S3/c1-19(13,14)12-21(17,18)4(9,10)2(5,6)3(7,8)20(11,15)16/h12H,1H3
InChIKeyYQVWFRSZGYAPKV-UHFFFAOYSA-N
MW391.26 g/mol
LogP-0.01
Rot. Bonds6

About 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonyl fluoride

1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonyl fluoride (PubChem CID 58852799) has the molecular formula C4H4F7NO6S3 and a molecular weight of 391.26 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonyl fluoride.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonyl fluoride
PubChem CID58852799
Molecular FormulaC4H4F7NO6S3
Molecular Weight391.26 g/mol
Exact Mass390.91
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonyl fluoride
SMILESCS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)F
InChIInChI=1S/C4H4F7NO6S3/c1-19(13,14)12-21(17,18)4(9,10)2(5,6)3(7,8)20(11,15)16/h12H,1H3
InChIKeyYQVWFRSZGYAPKV-UHFFFAOYSA-N
XLogP-0.01
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
N-(1,1-difluoroethylsulfonyl)-1,1,2,2,2-pentafluoroethanesulfonamide
CID 57983898
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
N-(1,1-difluoroethylsulfonyl)-1,1-difluoroethanesulfonamide
CID 58312165
1,1,2,2,3,3-Hexafluoro-3-(2-fluoropropan-2-ylsulfonylsulfamoyl)propane-1-sulfinate
CID 58695513

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonyl fluoride?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonyl fluoride (CID 58852799) is 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonyl fluoride.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonyl fluoride?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonyl fluoride is CS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)F.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonyl fluoride?
The InChIKey is YQVWFRSZGYAPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F7NO6S3/c1-19(13,14)12-21(17,18)4(9,10)2(5,6)3(7,8)20(11,15)16/h12H,1H3.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonyl fluoride?
1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonyl fluoride has a molecular weight of 391.26 g/mol, XLogP of -0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonyl fluoride is sourced from PubChem (CID 58852799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).