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

C4H5F6NO6S3 — CID 123339020

IUPAC1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfinic acid
SMILESCS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)O
InChIInChI=1S/C4H5F6NO6S3/c1-19(14,15)11-20(16,17)4(9,10)2(5,6)3(7,8)18(12)13/h11H,1H3,(H,12,13)
InChIKeyAHWZSYCRJKSQKE-UHFFFAOYSA-N
MW373.27 g/mol
LogP-0.09
Rot. Bonds6

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

1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfinic acid (PubChem CID 123339020) has the molecular formula C4H5F6NO6S3 and a molecular weight of 373.27 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfinic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfinic acid
PubChem CID123339020
Molecular FormulaC4H5F6NO6S3
Molecular Weight373.27 g/mol
Exact Mass372.92
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfinic acid
SMILESCS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)O
InChIInChI=1S/C4H5F6NO6S3/c1-19(14,15)11-20(16,17)4(9,10)2(5,6)3(7,8)18(12)13/h11H,1H3,(H,12,13)
InChIKeyAHWZSYCRJKSQKE-UHFFFAOYSA-N
XLogP-0.09
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinic acid
CID 89288958
1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid
CID 87602942
1,1,2,2,3,3,3-heptafluoropropane-1-sulfinic acid
CID 22186452
1,1,2,2,3,3-hexafluoro-3-[(2-fluoropropan-2-yl-methylidene-oxo-λ6-sulfanyl)sulfamoyl]propane-1-sulfinate
CID 123874474
lithium 1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)propane-1-sulfonamide
CID 173199731
1,1,2,2,3,3,4,4-octafluoro-N-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyl)pentane-1-sulfonamide
CID 167233099
lithium 1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)ethanesulfonamide
CID 173034743
1,1,2,2,3,3-hexafluoro-3-sulfanylpropane-1-sulfinic acid
CID 162554930
CID 170845218
CID 170845218
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid
CID 20977184
lithium;hydride;N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)sulfamoyl fluoride
CID 173065496
methanesulfonic acid;N-methylsulfonylmethanesulfonamide;N-(1,1,3-trifluoropropylsulfonyl)sulfamoyl fluoride
CID 161262856

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfinic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfinic acid (CID 123339020) is 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfinic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfinic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfinic acid is CS(=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-(methylsulfonylsulfamoyl)propane-1-sulfinic acid?
The InChIKey is AHWZSYCRJKSQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F6NO6S3/c1-19(14,15)11-20(16,17)4(9,10)2(5,6)3(7,8)18(12)13/h11H,1H3,(H,12,13).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfinic acid?
1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfinic acid has a molecular weight of 373.27 g/mol, XLogP of -0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfinic acid is sourced from PubChem (CID 123339020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).