1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinate

C4H4F6NO4S2- — CID 89163152

IUPAC1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinate
SMILESCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)[O-]
InChIInChI=1S/C4H5F6NO4S2/c1-11-17(14,15)4(9,10)2(5,6)3(7,8)16(12)13/h11H,1H3,(H,12,13)/p-1
InChIKeyNJSMDUGGXDPYIH-UHFFFAOYSA-M
MW308.20 g/mol
LogP0.24
Rot. Bonds5

About 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinate

1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinate (PubChem CID 89163152) has the molecular formula C4H4F6NO4S2- and a molecular weight of 308.20 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinate.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinate
PubChem CID89163152
Molecular FormulaC4H4F6NO4S2-
Molecular Weight308.20 g/mol
Exact Mass307.95
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinate
SMILESCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)[O-]
InChIInChI=1S/C4H5F6NO4S2/c1-11-17(14,15)4(9,10)2(5,6)3(7,8)16(12)13/h11H,1H3,(H,12,13)/p-1
InChIKeyNJSMDUGGXDPYIH-UHFFFAOYSA-M
XLogP0.24
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', '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
Tridecafluoro-N-methylhexanesulphonamide
CID 109952
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
N-methyl perfluoro-1-ethane sulfonamide
CID 59030189
1,1,2,2,3,3,4,4-octafluoro-N,N'-dimethylbutane-1,4-disulfonamide
CID 20272210
1,1,3,3-tetrafluoro-N-methylbutane-1-sulfonamide
CID 57616834
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
1,1,2,2,3,3-hexafluoro-N-methyl-3-methylsulfonylpropane-1-sulfonamide
CID 89054989
1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-N-methylpropane-1-sulfonamide
CID 89125362

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinate?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinate (CID 89163152) is 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinate.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinate?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinate is CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)[O-].
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinate?
The InChIKey is NJSMDUGGXDPYIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5F6NO4S2/c1-11-17(14,15)4(9,10)2(5,6)3(7,8)16(12)13/h11H,1H3,(H,12,13)/p-1.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinate?
1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinate has a molecular weight of 308.20 g/mol, XLogP of 0.24, 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-(methylsulfamoyl)propane-1-sulfinate is sourced from PubChem (CID 89163152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).