1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinate

C5H4F8NO4S2- — CID 89363044

IUPAC1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinate
SMILESCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)[O-]
InChIInChI=1S/C5H5F8NO4S2/c1-14-20(17,18)5(12,13)3(8,9)2(6,7)4(10,11)19(15)16/h14H,1H3,(H,15,16)/p-1
InChIKeyCUYIAPAKCPXVGI-UHFFFAOYSA-M
MW358.21 g/mol
LogP0.87
Rot. Bonds6

About 1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinate

1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinate (PubChem CID 89363044) has the molecular formula C5H4F8NO4S2- and a molecular weight of 358.21 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinate
PubChem CID89363044
Molecular FormulaC5H4F8NO4S2-
Molecular Weight358.21 g/mol
Exact Mass357.95
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinate
SMILESCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)[O-]
InChIInChI=1S/C5H5F8NO4S2/c1-14-20(17,18)5(12,13)3(8,9)2(6,7)4(10,11)19(15)16/h14H,1H3,(H,15,16)/p-1
InChIKeyCUYIAPAKCPXVGI-UHFFFAOYSA-M
XLogP0.87
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 50.87
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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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinate?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinate (CID 89363044) is 1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinate.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinate?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinate is CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)[O-].
What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinate?
The InChIKey is CUYIAPAKCPXVGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5F8NO4S2/c1-14-20(17,18)5(12,13)3(8,9)2(6,7)4(10,11)19(15)16/h14H,1H3,(H,15,16)/p-1.
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinate?
1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinate has a molecular weight of 358.21 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinate is sourced from PubChem (CID 89363044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).