1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinic acid

C5H5F8NO4S2 — CID 89363045

IUPAC1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinic acid
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)
InChIKeyCUYIAPAKCPXVGI-UHFFFAOYSA-N
MW359.22 g/mol
LogP1.21
Rot. Bonds6

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

1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinic acid (PubChem CID 89363045) has the molecular formula C5H5F8NO4S2 and a molecular weight of 359.22 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinic acid
PubChem CID89363045
Molecular FormulaC5H5F8NO4S2
Molecular Weight359.22 g/mol
Exact Mass358.95
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinic acid
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)
InChIKeyCUYIAPAKCPXVGI-UHFFFAOYSA-N
XLogP1.21
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-sulfinic acid?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinic acid (CID 89363045) is 1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinic acid 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-sulfinic acid?
The InChIKey is CUYIAPAKCPXVGI-UHFFFAOYSA-N. 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).
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinic acid?
1,1,2,2,3,3,4,4-octafluoro-4-(methylsulfamoyl)butane-1-sulfinic acid has a molecular weight of 359.22 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-sulfinic acid is sourced from PubChem (CID 89363045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).