1,1,2,2,3,3-hexafluoro-3-[(2-fluoropropan-2-yl-methylidene-oxo-λ6-sulfanyl)sulfamoyl]propane-1-sulfinate

C7H9F7NO5S3- — CID 123874474

IUPAC1,1,2,2,3,3-hexafluoro-3-[(2-fluoropropan-2-yl-methylidene-oxo-λ6-sulfanyl)sulfamoyl]propane-1-sulfinate
SMILESC=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)[O-])C(C)(C)F
InChIInChI=1S/C7H10F7NO5S3/c1-4(2,8)22(3,18)15-23(19,20)7(13,14)5(9,10)6(11,12)21(16)17/h3H2,1-2H3,(H,15,18)(H,16,17)/p-1
InChIKeyPPIHWFDLRXDVIM-UHFFFAOYSA-M
MW416.34 g/mol
LogP0.94
Rot. Bonds7

About 1,1,2,2,3,3-hexafluoro-3-[(2-fluoropropan-2-yl-methylidene-oxo-λ6-sulfanyl)sulfamoyl]propane-1-sulfinate

1,1,2,2,3,3-hexafluoro-3-[(2-fluoropropan-2-yl-methylidene-oxo-λ6-sulfanyl)sulfamoyl]propane-1-sulfinate (PubChem CID 123874474) has the molecular formula C7H9F7NO5S3- and a molecular weight of 416.34 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[(2-fluoropropan-2-yl-methylidene-oxo-λ6-sulfanyl)sulfamoyl]propane-1-sulfinate.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[(2-fluoropropan-2-yl-methylidene-oxo-λ6-sulfanyl)sulfamoyl]propane-1-sulfinate
PubChem CID123874474
Molecular FormulaC7H9F7NO5S3-
Molecular Weight416.34 g/mol
Exact Mass415.95
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[(2-fluoropropan-2-yl-methylidene-oxo-λ6-sulfanyl)sulfamoyl]propane-1-sulfinate
SMILESC=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)[O-])C(C)(C)F
InChIInChI=1S/C7H10F7NO5S3/c1-4(2,8)22(3,18)15-23(19,20)7(13,14)5(9,10)6(11,12)21(16)17/h3H2,1-2H3,(H,15,18)(H,16,17)/p-1
InChIKeyPPIHWFDLRXDVIM-UHFFFAOYSA-M
XLogP0.94
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1,1,2,2,3,3-hexafluoro-3-[(2-fluoropropan-2-yl-methylidene-oxo-λ6-sulfanyl)sulfamoyl]propane-1-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium;hydride;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfinate
CID 174871743
1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfinic acid
CID 123339020
1,1,2,2,3,3,4,4-octafluoro-N-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyl)pentane-1-sulfonamide
CID 167233099
1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylazanidylsulfonyl)propane-1-sulfinate
CID 123959260
lithium 1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)propane-1-sulfonamide
CID 173199731
zinc bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinate)
CID 135315333
sodium 1,1-difluoroethanesulfinate
CID 117065045
lithium 1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)ethanesulfonamide
CID 173034743
N-(1,1-difluoroethylsulfonyl)-1,1-difluoroethanesulfonamide
CID 58312165
lithium;hydride;N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)sulfamoyl fluoride
CID 173065496
ethane;trifluoromethanesulfinate
CID 89437311
1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonyl fluoride
CID 58852815

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[(2-fluoropropan-2-yl-methylidene-oxo-λ6-sulfanyl)sulfamoyl]propane-1-sulfinate?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[(2-fluoropropan-2-yl-methylidene-oxo-λ6-sulfanyl)sulfamoyl]propane-1-sulfinate (CID 123874474) is 1,1,2,2,3,3-hexafluoro-3-[(2-fluoropropan-2-yl-methylidene-oxo-λ6-sulfanyl)sulfamoyl]propane-1-sulfinate.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[(2-fluoropropan-2-yl-methylidene-oxo-λ6-sulfanyl)sulfamoyl]propane-1-sulfinate?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[(2-fluoropropan-2-yl-methylidene-oxo-λ6-sulfanyl)sulfamoyl]propane-1-sulfinate is C=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)[O-])C(C)(C)F.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[(2-fluoropropan-2-yl-methylidene-oxo-λ6-sulfanyl)sulfamoyl]propane-1-sulfinate?
The InChIKey is PPIHWFDLRXDVIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10F7NO5S3/c1-4(2,8)22(3,18)15-23(19,20)7(13,14)5(9,10)6(11,12)21(16)17/h3H2,1-2H3,(H,15,18)(H,16,17)/p-1.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[(2-fluoropropan-2-yl-methylidene-oxo-λ6-sulfanyl)sulfamoyl]propane-1-sulfinate?
1,1,2,2,3,3-hexafluoro-3-[(2-fluoropropan-2-yl-methylidene-oxo-λ6-sulfanyl)sulfamoyl]propane-1-sulfinate has a molecular weight of 416.34 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 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-[(2-fluoropropan-2-yl-methylidene-oxo-λ6-sulfanyl)sulfamoyl]propane-1-sulfinate is sourced from PubChem (CID 123874474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).