1,1,2,2,3,3-hexafluoro-N-[2-(4-prop-1-en-2-ylphenoxy)ethylsulfonyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide

C15H15F9N2O9S4 — CID 167101974

IUPAC1,1,2,2,3,3-hexafluoro-N-[2-(4-prop-1-en-2-ylphenoxy)ethylsulfonyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
SMILESC=C(C)c1ccc(OCCS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H15F9N2O9S4/c1-9(2)10-3-5-11(6-4-10)35-7-8-36(27,28)25-37(29,30)13(18,19)12(16,17)14(20,21)38(31,32)26-39(33,34)15(22,23)24/h3-6,25-26H,1,7-8H2,2H3
InChIKeyGILMZYDGOAJHJK-UHFFFAOYSA-N
MW666.54 g/mol
LogP1.94
Rot. Bonds13

About 1,1,2,2,3,3-hexafluoro-N-[2-(4-prop-1-en-2-ylphenoxy)ethylsulfonyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide

1,1,2,2,3,3-hexafluoro-N-[2-(4-prop-1-en-2-ylphenoxy)ethylsulfonyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide (PubChem CID 167101974) has the molecular formula C15H15F9N2O9S4 and a molecular weight of 666.54 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-N-[2-(4-prop-1-en-2-ylphenoxy)ethylsulfonyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-N-[2-(4-prop-1-en-2-ylphenoxy)ethylsulfonyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
PubChem CID167101974
Molecular FormulaC15H15F9N2O9S4
Molecular Weight666.54 g/mol
Exact Mass665.95
IUPAC Name1,1,2,2,3,3-hexafluoro-N-[2-(4-prop-1-en-2-ylphenoxy)ethylsulfonyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
SMILESC=C(C)c1ccc(OCCS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H15F9N2O9S4/c1-9(2)10-3-5-11(6-4-10)35-7-8-36(27,28)25-37(29,30)13(18,19)12(16,17)14(20,21)38(31,32)26-39(33,34)15(22,23)24/h3-6,25-26H,1,7-8H2,2H3
InChIKeyGILMZYDGOAJHJK-UHFFFAOYSA-N
XLogP1.94
TPSA169.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.54
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-N-[2-(4-prop-1-en-2-ylphenoxy)ethylsulfonyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-N-[2-(4-prop-1-en-2-ylphenoxy)ethylsulfonyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide (CID 167101974) is 1,1,2,2,3,3-hexafluoro-N-[2-(4-prop-1-en-2-ylphenoxy)ethylsulfonyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-N-[2-(4-prop-1-en-2-ylphenoxy)ethylsulfonyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-N-[2-(4-prop-1-en-2-ylphenoxy)ethylsulfonyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide is C=C(C)c1ccc(OCCS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-N-[2-(4-prop-1-en-2-ylphenoxy)ethylsulfonyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The InChIKey is GILMZYDGOAJHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F9N2O9S4/c1-9(2)10-3-5-11(6-4-10)35-7-8-36(27,28)25-37(29,30)13(18,19)12(16,17)14(20,21)38(31,32)26-39(33,34)15(22,23)24/h3-6,25-26H,1,7-8H2,2H3.
What are the key properties of 1,1,2,2,3,3-hexafluoro-N-[2-(4-prop-1-en-2-ylphenoxy)ethylsulfonyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
1,1,2,2,3,3-hexafluoro-N-[2-(4-prop-1-en-2-ylphenoxy)ethylsulfonyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide has a molecular weight of 666.54 g/mol, XLogP of 1.94, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-N-[2-(4-prop-1-en-2-ylphenoxy)ethylsulfonyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide is sourced from PubChem (CID 167101974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).