3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propyl (1E)-2,2,2-trifluoro-N-propylsulfonyloxyethanimidate

C19H27F3N2O8S2 — CID 172961828

About 3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propyl (1E)-2,2,2-trifluoro-N-propylsulfonyloxyethanimidate

3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propyl (1E)-2,2,2-trifluoro-N-propylsulfonyloxyethanimidate (PubChem CID 172961828) has the molecular formula C19H27F3N2O8S2 and a molecular weight of 532.56 g/mol. Its IUPAC name is 3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propyl (1E)-2,2,2-trifluoro-N-propylsulfonyloxyethanimidate.

Molecular Properties

• Compound Name: 3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propyl (1E)-2,2,2-trifluoro-N-propylsulfonyloxyethanimidate
• PubChem CID: 172961828
• Molecular Formula: C19H27F3N2O8S2
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.12
• IUPAC Name: 3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propyl (1E)-2,2,2-trifluoro-N-propylsulfonyloxyethanimidate
• SMILES: CCCS(=O)(=O)O/N=C(\C)c1ccc(OCCCO/C(=N/OS(=O)(=O)CCC)C(F)(F)F)cc1
• InChI: InChI=1S/C19H27F3N2O8S2/c1-4-13-33(25,26)31-23-15(3)16-7-9-17(10-8-16)29-11-6-12-30-18(19(20,21)22)24-32-34(27,28)14-5-2/h7-10H,4-6,11-14H2,1-3H3/b23-15+,24-18+
• InChIKey: IRCFANSANMTHIC-IJTFWQNGSA-N
• XLogP: 3.58
• TPSA: 129.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propyl (1E)-2,2,2-trifluoro-N-propylsulfonyloxyethanimidate?

The IUPAC name of 3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propyl (1E)-2,2,2-trifluoro-N-propylsulfonyloxyethanimidate (CID 172961828) is 3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propyl (1E)-2,2,2-trifluoro-N-propylsulfonyloxyethanimidate.

What is the SMILES notation for 3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propyl (1E)-2,2,2-trifluoro-N-propylsulfonyloxyethanimidate?

The canonical SMILES for 3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propyl (1E)-2,2,2-trifluoro-N-propylsulfonyloxyethanimidate is CCCS(=O)(=O)O/N=C(\C)c1ccc(OCCCO/C(=N/OS(=O)(=O)CCC)C(F)(F)F)cc1.

What is the InChIKey of 3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propyl (1E)-2,2,2-trifluoro-N-propylsulfonyloxyethanimidate?

The InChIKey is IRCFANSANMTHIC-IJTFWQNGSA-N. The full InChI is InChI=1S/C19H27F3N2O8S2/c1-4-13-33(25,26)31-23-15(3)16-7-9-17(10-8-16)29-11-6-12-30-18(19(20,21)22)24-32-34(27,28)14-5-2/h7-10H,4-6,11-14H2,1-3H3/b23-15+,24-18+.

What are the key properties of 3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propyl (1E)-2,2,2-trifluoro-N-propylsulfonyloxyethanimidate?

3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propyl (1E)-2,2,2-trifluoro-N-propylsulfonyloxyethanimidate has a molecular weight of 532.56 g/mol, XLogP of 3.58, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propyl (1E)-2,2,2-trifluoro-N-propylsulfonyloxyethanimidate is sourced from PubChem (CID 172961828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).