[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-cyano-[2-[S-ethyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]acetyl]-methylazanium

C26H19F12N4O4S+ — CID 91207694

About [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-cyano-[2-[S-ethyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]acetyl]-methylazanium

[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-cyano-[2-[S-ethyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]acetyl]-methylazanium (PubChem CID 91207694) has the molecular formula C26H19F12N4O4S+ and a molecular weight of 711.50 g/mol. Its IUPAC name is [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-cyano-[2-[S-ethyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]acetyl]-methylazanium.

Molecular Properties

• Compound Name: [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-cyano-[2-[S-ethyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]acetyl]-methylazanium
• PubChem CID: 91207694
• Molecular Formula: C26H19F12N4O4S+
• Molecular Weight: 711.50 g/mol
• Exact Mass: 711.09
• IUPAC Name: [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-cyano-[2-[S-ethyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]acetyl]-methylazanium
• SMILES: CCS(=O)(CC(=O)[N+](C)(C#N)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1)=NC(=O)C(F)(F)F
• InChI: InChI=1S/C26H19F12N4O4S/c1-3-47(45,41-21(44)25(33,34)35)12-20(43)42(2,13-39)18-6-4-14(5-7-18)19-11-22(46-40-19,26(36,37)38)15-8-16(23(27,28)29)10-17(9-15)24(30,31)32/h4-10H,3,11-12H2,1-2H3/q+1
• InChIKey: BBUINTUXCLMBLD-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 108.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.50
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-cyano-[2-[S-ethyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]acetyl]-methylazanium?

The IUPAC name of [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-cyano-[2-[S-ethyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]acetyl]-methylazanium (CID 91207694) is [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-cyano-[2-[S-ethyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]acetyl]-methylazanium.

What is the SMILES notation for [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-cyano-[2-[S-ethyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]acetyl]-methylazanium?

The canonical SMILES for [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-cyano-[2-[S-ethyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]acetyl]-methylazanium is CCS(=O)(CC(=O)[N+](C)(C#N)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1)=NC(=O)C(F)(F)F.

What is the InChIKey of [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-cyano-[2-[S-ethyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]acetyl]-methylazanium?

The InChIKey is BBUINTUXCLMBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F12N4O4S/c1-3-47(45,41-21(44)25(33,34)35)12-20(43)42(2,13-39)18-6-4-14(5-7-18)19-11-22(46-40-19,26(36,37)38)15-8-16(23(27,28)29)10-17(9-15)24(30,31)32/h4-10H,3,11-12H2,1-2H3/q+1.

What are the key properties of [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-cyano-[2-[S-ethyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]acetyl]-methylazanium?

[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-cyano-[2-[S-ethyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]acetyl]-methylazanium has a molecular weight of 711.50 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-cyano-[2-[S-ethyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]acetyl]-methylazanium is sourced from PubChem (CID 91207694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).