(2,5-dioxo-3,4-diphenylpyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate

C20H10F9NO6S — CID 20734551

IUPAC(2,5-dioxo-3,4-diphenylpyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
SMILESO=C1C(c2ccccc2)=C(c2ccccc2)C(=O)N1OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C20H10F9NO6S/c21-17(22,23)18(24,25)35-19(26,27)20(28,29)37(33,34)36-30-15(31)13(11-7-3-1-4-8-11)14(16(30)32)12-9-5-2-6-10-12/h1-10H
InChIKeyYJBCYBFYFCSUQR-UHFFFAOYSA-N
MW563.35 g/mol
LogP4.58
Rot. Bonds8

About (2,5-dioxo-3,4-diphenylpyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate

(2,5-dioxo-3,4-diphenylpyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate (PubChem CID 20734551) has the molecular formula C20H10F9NO6S and a molecular weight of 563.35 g/mol. Its IUPAC name is (2,5-dioxo-3,4-diphenylpyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate.

Molecular Properties

Compound Name(2,5-dioxo-3,4-diphenylpyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
PubChem CID20734551
Molecular FormulaC20H10F9NO6S
Molecular Weight563.35 g/mol
Exact Mass563.01
IUPAC Name(2,5-dioxo-3,4-diphenylpyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
SMILESO=C1C(c2ccccc2)=C(c2ccccc2)C(=O)N1OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C20H10F9NO6S/c21-17(22,23)18(24,25)35-19(26,27)20(28,29)37(33,34)36-30-15(31)13(11-7-3-1-4-8-11)14(16(30)32)12-9-5-2-6-10-12/h1-10H
InChIKeyYJBCYBFYFCSUQR-UHFFFAOYSA-N
XLogP4.58
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.35
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-3,4-diphenylpyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
The IUPAC name of (2,5-dioxo-3,4-diphenylpyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate (CID 20734551) is (2,5-dioxo-3,4-diphenylpyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate.
What is the SMILES notation for (2,5-dioxo-3,4-diphenylpyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
The canonical SMILES for (2,5-dioxo-3,4-diphenylpyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate is O=C1C(c2ccccc2)=C(c2ccccc2)C(=O)N1OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F.
What is the InChIKey of (2,5-dioxo-3,4-diphenylpyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
The InChIKey is YJBCYBFYFCSUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F9NO6S/c21-17(22,23)18(24,25)35-19(26,27)20(28,29)37(33,34)36-30-15(31)13(11-7-3-1-4-8-11)14(16(30)32)12-9-5-2-6-10-12/h1-10H.
What are the key properties of (2,5-dioxo-3,4-diphenylpyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
(2,5-dioxo-3,4-diphenylpyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate has a molecular weight of 563.35 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-3,4-diphenylpyrrol-1-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate is sourced from PubChem (CID 20734551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).