(6-ethylnaphthalen-2-yl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate

C16H12F9NO7S3 — CID 140648658

IUPAC(6-ethylnaphthalen-2-yl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
SMILESCCc1ccc2cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C16H12F9NO7S3/c1-2-9-3-4-11-8-12(6-5-10(11)7-9)33-36(31,32)15(21,22)13(17,18)14(19,20)34(27,28)26-35(29,30)16(23,24)25/h3-8,26H,2H2,1H3
InChIKeyKIMFXJXVPJKOQG-UHFFFAOYSA-N
MW597.46 g/mol
LogP3.70
Rot. Bonds9

About (6-ethylnaphthalen-2-yl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate

(6-ethylnaphthalen-2-yl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate (PubChem CID 140648658) has the molecular formula C16H12F9NO7S3 and a molecular weight of 597.46 g/mol. Its IUPAC name is (6-ethylnaphthalen-2-yl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate.

Molecular Properties

Compound Name(6-ethylnaphthalen-2-yl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
PubChem CID140648658
Molecular FormulaC16H12F9NO7S3
Molecular Weight597.46 g/mol
Exact Mass596.96
IUPAC Name(6-ethylnaphthalen-2-yl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
SMILESCCc1ccc2cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C16H12F9NO7S3/c1-2-9-3-4-11-8-12(6-5-10(11)7-9)33-36(31,32)15(21,22)13(17,18)14(19,20)34(27,28)26-35(29,30)16(23,24)25/h3-8,26H,2H2,1H3
InChIKeyKIMFXJXVPJKOQG-UHFFFAOYSA-N
XLogP3.70
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-ethylnaphthalen-2-yl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate?
The IUPAC name of (6-ethylnaphthalen-2-yl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate (CID 140648658) is (6-ethylnaphthalen-2-yl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate.
What is the SMILES notation for (6-ethylnaphthalen-2-yl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate?
The canonical SMILES for (6-ethylnaphthalen-2-yl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate is CCc1ccc2cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)ccc2c1.
What is the InChIKey of (6-ethylnaphthalen-2-yl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate?
The InChIKey is KIMFXJXVPJKOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F9NO7S3/c1-2-9-3-4-11-8-12(6-5-10(11)7-9)33-36(31,32)15(21,22)13(17,18)14(19,20)34(27,28)26-35(29,30)16(23,24)25/h3-8,26H,2H2,1H3.
What are the key properties of (6-ethylnaphthalen-2-yl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate?
(6-ethylnaphthalen-2-yl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate has a molecular weight of 597.46 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethylnaphthalen-2-yl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate is sourced from PubChem (CID 140648658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).