1,1,2,2,3,3-hexafluoro-3-sulfamoylpropane-1-sulfonic acid

C3H3F6NO5S2 — CID 151994142

IUPAC1,1,2,2,3,3-hexafluoro-3-sulfamoylpropane-1-sulfonic acid
SMILESNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C3H3F6NO5S2/c4-1(5,2(6,7)16(10,11)12)3(8,9)17(13,14)15/h(H2,10,11,12)(H,13,14,15)
InChIKeyUFHVGJKRQRJTRK-UHFFFAOYSA-N
MW311.18 g/mol
LogP-0.02
Rot. Bonds4

About 1,1,2,2,3,3-hexafluoro-3-sulfamoylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-sulfamoylpropane-1-sulfonic acid (PubChem CID 151994142) has the molecular formula C3H3F6NO5S2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-sulfamoylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-sulfamoylpropane-1-sulfonic acid
PubChem CID151994142
Molecular FormulaC3H3F6NO5S2
Molecular Weight311.18 g/mol
Exact Mass310.94
IUPAC Name1,1,2,2,3,3-hexafluoro-3-sulfamoylpropane-1-sulfonic acid
SMILESNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C3H3F6NO5S2/c4-1(5,2(6,7)16(10,11)12)3(8,9)17(13,14)15/h(H2,10,11,12)(H,13,14,15)
InChIKeyUFHVGJKRQRJTRK-UHFFFAOYSA-N
XLogP-0.02
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 5-0.02
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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Related Compounds

potassium;1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid;hydride
CID 173109555
CID 173133738
CID 173133738
lithium (1,1,2,2,3,3-hexafluoro-3-sulfamoylpropyl)sulfonylazanide
CID 87784183
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;stibane
CID 173196652
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonamide
CID 21267702
2,2,3,3,4,4-hexafluorobutane-1,1,1,4-tetrasulfonic acid
CID 87431727
1,1,2,2,3,3-hexafluoro-3-fluorooxysulfonylpropane-1-sulfonic acid
CID 91127376
1,1,2,2,3,3,4-heptafluoropentane-1-sulfonic acid
CID 122480790
lithium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid
CID 173020254
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
CID 174978551
methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171
sodium perfluoroheptanesulfonate
CID 87558139

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-sulfamoylpropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-sulfamoylpropane-1-sulfonic acid (CID 151994142) is 1,1,2,2,3,3-hexafluoro-3-sulfamoylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-sulfamoylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-sulfamoylpropane-1-sulfonic acid is NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-sulfamoylpropane-1-sulfonic acid?
The InChIKey is UFHVGJKRQRJTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F6NO5S2/c4-1(5,2(6,7)16(10,11)12)3(8,9)17(13,14)15/h(H2,10,11,12)(H,13,14,15).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-sulfamoylpropane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-sulfamoylpropane-1-sulfonic acid has a molecular weight of 311.18 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-sulfamoylpropane-1-sulfonic acid is sourced from PubChem (CID 151994142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).