1,1,2,2,3,3-hexafluoro-3-(2-fluoropropan-2-ylsulfonylsulfamoyl)propane-1-sulfinate

C6H7F7NO6S3- — CID 58695513

IUPAC1,1,2,2,3,3-hexafluoro-3-(2-fluoropropan-2-ylsulfonylsulfamoyl)propane-1-sulfinate
SMILESCC(C)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)[O-]
InChIInChI=1S/C6H8F7NO6S3/c1-3(2,7)22(17,18)14-23(19,20)6(12,13)4(8,9)5(10,11)21(15)16/h14H,1-2H3,(H,15,16)/p-1
InChIKeyVYWVMFUZFUYTKG-UHFFFAOYSA-M
MW418.31 g/mol
LogP0.64
Rot. Bonds7

About 1,1,2,2,3,3-hexafluoro-3-(2-fluoropropan-2-ylsulfonylsulfamoyl)propane-1-sulfinate

1,1,2,2,3,3-hexafluoro-3-(2-fluoropropan-2-ylsulfonylsulfamoyl)propane-1-sulfinate (PubChem CID 58695513) has the molecular formula C6H7F7NO6S3- and a molecular weight of 418.31 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(2-fluoropropan-2-ylsulfonylsulfamoyl)propane-1-sulfinate.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(2-fluoropropan-2-ylsulfonylsulfamoyl)propane-1-sulfinate
PubChem CID58695513
Molecular FormulaC6H7F7NO6S3-
Molecular Weight418.31 g/mol
Exact Mass417.93
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(2-fluoropropan-2-ylsulfonylsulfamoyl)propane-1-sulfinate
SMILESCC(C)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)[O-]
InChIInChI=1S/C6H8F7NO6S3/c1-3(2,7)22(17,18)14-23(19,20)6(12,13)4(8,9)5(10,11)21(15)16/h14H,1-2H3,(H,15,16)/p-1
InChIKeyVYWVMFUZFUYTKG-UHFFFAOYSA-M
XLogP0.64
TPSA120.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-fluoropropan-2-ylsulfonylsulfamoyl)propane-1-sulfinate?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(2-fluoropropan-2-ylsulfonylsulfamoyl)propane-1-sulfinate (CID 58695513) is 1,1,2,2,3,3-hexafluoro-3-(2-fluoropropan-2-ylsulfonylsulfamoyl)propane-1-sulfinate.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(2-fluoropropan-2-ylsulfonylsulfamoyl)propane-1-sulfinate?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(2-fluoropropan-2-ylsulfonylsulfamoyl)propane-1-sulfinate is CC(C)(F)S(=O)(=O)NS(=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-(2-fluoropropan-2-ylsulfonylsulfamoyl)propane-1-sulfinate?
The InChIKey is VYWVMFUZFUYTKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8F7NO6S3/c1-3(2,7)22(17,18)14-23(19,20)6(12,13)4(8,9)5(10,11)21(15)16/h14H,1-2H3,(H,15,16)/p-1.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(2-fluoropropan-2-ylsulfonylsulfamoyl)propane-1-sulfinate?
1,1,2,2,3,3-hexafluoro-3-(2-fluoropropan-2-ylsulfonylsulfamoyl)propane-1-sulfinate has a molecular weight of 418.31 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-(2-fluoropropan-2-ylsulfonylsulfamoyl)propane-1-sulfinate is sourced from PubChem (CID 58695513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).