[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate

C26H33F3N2O8S2 — CID 58031146

About [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate

[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate (PubChem CID 58031146) has the molecular formula C26H33F3N2O8S2 and a molecular weight of 622.68 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate.

Molecular Properties

• Compound Name: [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate
• PubChem CID: 58031146
• Molecular Formula: C26H33F3N2O8S2
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.16
• IUPAC Name: [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate
• SMILES: CCCCS(=O)(=O)O/N=C(/c1ccc(OCCCOc2ccc(/C(C)=N/OS(=O)(=O)CCC)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C26H33F3N2O8S2/c1-4-6-19-41(34,35)39-31-25(26(27,28)29)22-10-14-24(15-11-22)37-17-7-16-36-23-12-8-21(9-13-23)20(3)30-38-40(32,33)18-5-2/h8-15H,4-7,16-19H2,1-3H3/b30-20+,31-25-
• InChIKey: ATWLIMVXUNZUEU-AFHAVUQBSA-N
• XLogP: 5.43
• TPSA: 129.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	5.43
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate?

The IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate (CID 58031146) is [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate.

What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate?

The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate is CCCCS(=O)(=O)O/N=C(/c1ccc(OCCCOc2ccc(/C(C)=N/OS(=O)(=O)CCC)cc2)cc1)C(F)(F)F.

What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate?

The InChIKey is ATWLIMVXUNZUEU-AFHAVUQBSA-N. The full InChI is InChI=1S/C26H33F3N2O8S2/c1-4-6-19-41(34,35)39-31-25(26(27,28)29)22-10-14-24(15-11-22)37-17-7-16-36-23-12-8-21(9-13-23)20(3)30-38-40(32,33)18-5-2/h8-15H,4-7,16-19H2,1-3H3/b30-20+,31-25-.

What are the key properties of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate?

[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate has a molecular weight of 622.68 g/mol, XLogP of 5.43, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-C-methyl-N-propylsulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate is sourced from PubChem (CID 58031146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).