1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfonic acid

C4H5F6NO5S2 — CID 123591864

IUPAC1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfonic acid
SMILESCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C4H5F6NO5S2/c1-11-17(12,13)3(7,8)2(5,6)4(9,10)18(14,15)16/h11H,1H3,(H,14,15,16)
InChIKeyAXIONUVXAVNWMZ-UHFFFAOYSA-N
MW325.21 g/mol
LogP0.24
Rot. Bonds5

About 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfonic acid (PubChem CID 123591864) has the molecular formula C4H5F6NO5S2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfonic acid
PubChem CID123591864
Molecular FormulaC4H5F6NO5S2
Molecular Weight325.21 g/mol
Exact Mass324.95
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfonic acid
SMILESCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C4H5F6NO5S2/c1-11-17(12,13)3(7,8)2(5,6)4(9,10)18(14,15)16/h11H,1H3,(H,14,15,16)
InChIKeyAXIONUVXAVNWMZ-UHFFFAOYSA-N
XLogP0.24
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide
CID 109968
1-Pentanesulfonamide, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-methyl-
CID 109969
N-methyl perfluoro-1-propane sulfonamide
CID 22590244
1,1,2,2,3,3,4,4-octafluoro-N,N'-dimethylbutane-1,4-disulfonamide
CID 20272210
1,1,2,2,3,3-Hexafluoro-3-(methylsulfamoyl)propane-1-sulfonyl fluoride
CID 58021712
1,1,3,3-tetrafluoro-N-methylpropane-1-sulfonamide
CID 58436063
1,1,3,3-tetrafluoro-N-methyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide
CID 59833691
1,1,2,2-Tetrafluoro-2-[methyl(1,1,2,2-tetrafluoroethylsulfonyl)sulfamoyl]ethanesulfonic acid
CID 88487531
3-(Ethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 89093761
1,1,2,2,3,3-Hexafluoro-3-(methylsulfamoyl)propane-1-sulfinate
CID 89163152
1,1,2,2,3,3-Hexafluoro-1-(sulfinosulfamoyl)butane
CID 89328835
1,1,2,2,3,3,4,4-Octafluoro-4-(methylsulfamoyl)butane-1-sulfinate
CID 89363044

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfonic acid (CID 123591864) is 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfonic acid is CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfonic acid?
The InChIKey is AXIONUVXAVNWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F6NO5S2/c1-11-17(12,13)3(7,8)2(5,6)4(9,10)18(14,15)16/h11H,1H3,(H,14,15,16).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfonic acid has a molecular weight of 325.21 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 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-(methylsulfamoyl)propane-1-sulfonic acid is sourced from PubChem (CID 123591864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).