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

C4H5F6NO4S2 — CID 89163153

IUPAC1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinic acid
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)
InChIKeyNJSMDUGGXDPYIH-UHFFFAOYSA-N
MW309.21 g/mol
LogP0.58
Rot. Bonds5

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

1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinic acid (PubChem CID 89163153) has the molecular formula C4H5F6NO4S2 and a molecular weight of 309.21 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinic acid
PubChem CID89163153
Molecular FormulaC4H5F6NO4S2
Molecular Weight309.21 g/mol
Exact Mass308.96
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinic acid
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)
InChIKeyNJSMDUGGXDPYIH-UHFFFAOYSA-N
XLogP0.58
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 50.58
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-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinic acid (CID 89163153) is 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinic acid 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-sulfinic acid?
The InChIKey is NJSMDUGGXDPYIH-UHFFFAOYSA-N. 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).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinic acid?
1,1,2,2,3,3-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinic acid has a molecular weight of 309.21 g/mol, XLogP of 0.58, 5 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-hexafluoro-3-(methylsulfamoyl)propane-1-sulfinic acid is sourced from PubChem (CID 89163153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).