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

C4HF10NO4S2 — CID 58519956

IUPAC1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfamoyl)propane-1-sulfonyl fluoride
SMILESO=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NC(F)(F)F
InChIInChI=1S/C4HF10NO4S2/c5-1(6,2(7,8)20(14,16)17)3(9,10)21(18,19)15-4(11,12)13/h15H
InChIKeyXHZUSSHMIJGILB-UHFFFAOYSA-N
MW381.17 g/mol
LogP1.55
Rot. Bonds5

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

1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfamoyl)propane-1-sulfonyl fluoride (PubChem CID 58519956) has the molecular formula C4HF10NO4S2 and a molecular weight of 381.17 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfamoyl)propane-1-sulfonyl fluoride.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfamoyl)propane-1-sulfonyl fluoride
PubChem CID58519956
Molecular FormulaC4HF10NO4S2
Molecular Weight381.17 g/mol
Exact Mass380.92
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfamoyl)propane-1-sulfonyl fluoride
SMILESO=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NC(F)(F)F
InChIInChI=1S/C4HF10NO4S2/c5-1(6,2(7,8)20(14,16)17)3(9,10)21(18,19)15-4(11,12)13/h15H
InChIKeyXHZUSSHMIJGILB-UHFFFAOYSA-N
XLogP1.55
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3,4,4,4-Nonafluoro-N-((1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulfonyl)-1-butanesulfonamide
CID 10211210
Ethanesulfonamide, 1,1,2,2,2-pentafluoro-N-[(pentafluoroethyl)sulfonyl]-
CID 2779028
Bis(1,1,2,2,3,3,3-heptafluoro-1-propanesulfonyl)imide
CID 12167909
Nonafluorobutylsulfonyl(trifluoromethylsulfonyl)amine
CID 11048287
1,1,2,2,3,3,3-heptafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 59703058
1,1,1,2,3,3,3-heptafluoro-N-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyl)propane-2-sulfonamide
CID 12992972
1,1,2,2,3,3,4,4,4-nonafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)butane-1-sulfonamide
CID 15549560
1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonyl(trifluoromethylsulfonyl)azanide
CID 23524874
N-(1,1,2,2,2-pentafluoroethylsulfonyl)sulfamoyl fluoride
CID 46837540
3-Azanidylsulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfinate
CID 58079131
(1,1,2,2,3,3-Hexafluoro-3-fluorosulfonylpropyl)sulfonyl-(trifluoromethyl)azanide
CID 58519955
(1,1,2,2,3,3-Hexafluoro-3-fluorosulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58852788

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfamoyl)propane-1-sulfonyl fluoride?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfamoyl)propane-1-sulfonyl fluoride (CID 58519956) is 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfamoyl)propane-1-sulfonyl fluoride.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfamoyl)propane-1-sulfonyl fluoride?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfamoyl)propane-1-sulfonyl fluoride is O=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfamoyl)propane-1-sulfonyl fluoride?
The InChIKey is XHZUSSHMIJGILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF10NO4S2/c5-1(6,2(7,8)20(14,16)17)3(9,10)21(18,19)15-4(11,12)13/h15H.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfamoyl)propane-1-sulfonyl fluoride?
1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfamoyl)propane-1-sulfonyl fluoride has a molecular weight of 381.17 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfamoyl)propane-1-sulfonyl fluoride is sourced from PubChem (CID 58519956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).