3-(dimethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C5H7F6NO5S2 — CID 118136012

IUPAC3-(dimethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H7F6NO5S2/c1-12(2)18(13,14)4(8,9)3(6,7)5(10,11)19(15,16)17/h1-2H3,(H,15,16,17)
InChIKeyKAKURVAKMQUFKF-UHFFFAOYSA-N
MW339.24 g/mol
LogP0.59
Rot. Bonds5

About 3-(dimethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-(dimethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 118136012) has the molecular formula C5H7F6NO5S2 and a molecular weight of 339.24 g/mol. Its IUPAC name is 3-(dimethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(dimethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID118136012
Molecular FormulaC5H7F6NO5S2
Molecular Weight339.24 g/mol
Exact Mass338.97
IUPAC Name3-(dimethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H7F6NO5S2/c1-12(2)18(13,14)4(8,9)3(6,7)5(10,11)19(15,16)17/h1-2H3,(H,15,16,17)
InChIKeyKAKURVAKMQUFKF-UHFFFAOYSA-N
XLogP0.59
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(dimethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid 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

N,N-Dimethyl-1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonamide
CID 15345998
1,1,3,3-tetrafluoro-N,N-dimethyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide
CID 59833689
N-(dimethylsulfamoyl)-1,1,2,2,2-pentafluoroethanesulfonamide
CID 87996733
1,1,2,2,3,3,3-Heptafluoropropane-1-sulfonic acid;tetramethylazanium
CID 88249723
1,1,2,2-Tetrafluoro-2-[methyl(1,1,2,2-tetrafluoroethylsulfonyl)sulfamoyl]ethanesulfonic acid
CID 88487531
1,1,1,2,2,3,3,4,4-Nonafluoro-4-[methyl(sulfino)sulfamoyl]butane
CID 89667767
3-(Diethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 123337868
1,1,2,2,3,3-Hexafluoro-3-(methylsulfamoyl)propane-1-sulfonic acid
CID 123591864
N,N-dimethylmethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 171922670
1,1,1,2,3,3,4,4,4-nonafluoro-N,N-dimethylbutane-2-sulfonamide
CID 175483002
1,1,2,2,3,3-Hexafluoro-3-(methylsulfamoyl)propane-1-sulfinic acid
CID 89163153
1,1,2,2,3,3,4,4-Octafluoro-4-(methylsulfamoyl)butane-1-sulfinic acid
CID 89363045

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-(dimethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 118136012) is 3-(dimethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(dimethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(dimethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 3-(dimethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is KAKURVAKMQUFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F6NO5S2/c1-12(2)18(13,14)4(8,9)3(6,7)5(10,11)19(15,16)17/h1-2H3,(H,15,16,17).
What are the key properties of 3-(dimethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-(dimethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 339.24 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 118136012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).