(6-ethenylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate

C18H13F8NO7S2 — CID 58363988

IUPAC(6-ethenylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate
SMILESC=Cc1ccc2cc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C18H13F8NO7S2/c1-2-10-3-4-12-8-13(6-5-11(12)7-10)34-14(28)9-33-15(16(19,20)21)17(22,23)35(29,30)27-36(31,32)18(24,25)26/h2-8,15,27H,1,9H2
InChIKeyUNDJYTZWHASBKL-UHFFFAOYSA-N
MW571.42 g/mol
LogP3.70
Rot. Bonds9

About (6-ethenylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate

(6-ethenylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate (PubChem CID 58363988) has the molecular formula C18H13F8NO7S2 and a molecular weight of 571.42 g/mol. Its IUPAC name is (6-ethenylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate.

Molecular Properties

Compound Name(6-ethenylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate
PubChem CID58363988
Molecular FormulaC18H13F8NO7S2
Molecular Weight571.42 g/mol
Exact Mass571.00
IUPAC Name(6-ethenylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate
SMILESC=Cc1ccc2cc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C18H13F8NO7S2/c1-2-10-3-4-12-8-13(6-5-11(12)7-10)34-14(28)9-33-15(16(19,20)21)17(22,23)35(29,30)27-36(31,32)18(24,25)26/h2-8,15,27H,1,9H2
InChIKeyUNDJYTZWHASBKL-UHFFFAOYSA-N
XLogP3.70
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-ethenylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate?
The IUPAC name of (6-ethenylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate (CID 58363988) is (6-ethenylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate.
What is the SMILES notation for (6-ethenylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate?
The canonical SMILES for (6-ethenylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate is C=Cc1ccc2cc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)ccc2c1.
What is the InChIKey of (6-ethenylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate?
The InChIKey is UNDJYTZWHASBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F8NO7S2/c1-2-10-3-4-12-8-13(6-5-11(12)7-10)34-14(28)9-33-15(16(19,20)21)17(22,23)35(29,30)27-36(31,32)18(24,25)26/h2-8,15,27H,1,9H2.
What are the key properties of (6-ethenylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate?
(6-ethenylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate has a molecular weight of 571.42 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-ethenylnaphthalen-2-yl) 2-[1,1,1,3,3-pentafluoro-3-(trifluoromethylsulfonylsulfamoyl)propan-2-yl]oxyacetate is sourced from PubChem (CID 58363988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).