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

C7H11F6NO5S2 — CID 123337868

IUPAC3-(diethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H11F6NO5S2/c1-3-14(4-2)20(15,16)6(10,11)5(8,9)7(12,13)21(17,18)19/h3-4H2,1-2H3,(H,17,18,19)
InChIKeyCNPIOGGBPKNGHZ-UHFFFAOYSA-N
MW367.29 g/mol
LogP1.37
Rot. Bonds7

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

3-(diethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 123337868) has the molecular formula C7H11F6NO5S2 and a molecular weight of 367.29 g/mol. Its IUPAC name is 3-(diethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(diethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID123337868
Molecular FormulaC7H11F6NO5S2
Molecular Weight367.29 g/mol
Exact Mass367.00
IUPAC Name3-(diethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H11F6NO5S2/c1-3-14(4-2)20(15,16)6(10,11)5(8,9)7(12,13)21(17,18)19/h3-4H2,1-2H3,(H,17,18,19)
InChIKeyCNPIOGGBPKNGHZ-UHFFFAOYSA-N
XLogP1.37
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 51.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-(diethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 123337868) is 3-(diethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(diethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(diethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is CCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 3-(diethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is CNPIOGGBPKNGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F6NO5S2/c1-3-14(4-2)20(15,16)6(10,11)5(8,9)7(12,13)21(17,18)19/h3-4H2,1-2H3,(H,17,18,19).
What are the key properties of 3-(diethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-(diethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 367.29 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 123337868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).