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

C5H7F6NO5S2 — CID 89093761

IUPAC3-(ethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H7F6NO5S2/c1-2-12-18(13,14)4(8,9)3(6,7)5(10,11)19(15,16)17/h12H,2H2,1H3,(H,15,16,17)
InChIKeyMRSTXAZBINYIMR-UHFFFAOYSA-N
MW339.24 g/mol
LogP0.63
Rot. Bonds6

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

3-(ethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 89093761) has the molecular formula C5H7F6NO5S2 and a molecular weight of 339.24 g/mol. Its IUPAC name is 3-(ethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(ethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID89093761
Molecular FormulaC5H7F6NO5S2
Molecular Weight339.24 g/mol
Exact Mass338.97
IUPAC Name3-(ethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H7F6NO5S2/c1-2-12-18(13,14)4(8,9)3(6,7)5(10,11)19(15,16)17/h12H,2H2,1H3,(H,15,16,17)
InChIKeyMRSTXAZBINYIMR-UHFFFAOYSA-N
XLogP0.63
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-(ethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 89093761) is 3-(ethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(ethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(ethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 3-(ethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is MRSTXAZBINYIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F6NO5S2/c1-2-12-18(13,14)4(8,9)3(6,7)5(10,11)19(15,16)17/h12H,2H2,1H3,(H,15,16,17).
What are the key properties of 3-(ethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-(ethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 339.24 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 89093761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).