[[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate

C24H26F6N2O8S2 — CID 76835630

About [[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate

[[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate (PubChem CID 76835630) has the molecular formula C24H26F6N2O8S2 and a molecular weight of 648.60 g/mol. Its IUPAC name is [[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate.

Molecular Properties

• Compound Name: [[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate
• PubChem CID: 76835630
• Molecular Formula: C24H26F6N2O8S2
• Molecular Weight: 648.60 g/mol
• Exact Mass: 648.10
• IUPAC Name: [[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate
• SMILES: CCCS(=O)(=O)ON=C(c1ccc(OCCCOc2ccc(C(=NOS(=O)(=O)CC)C(F)(F)F)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C24H26F6N2O8S2/c1-3-16-42(35,36)40-32-22(24(28,29)30)18-8-12-20(13-9-18)38-15-5-14-37-19-10-6-17(7-11-19)21(23(25,26)27)31-39-41(33,34)4-2/h6-13H,3-5,14-16H2,1-2H3
• InChIKey: ORNVKWRNISEPMB-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 129.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.60
LogP ≤ 5	5.19
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 [[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate?

The IUPAC name of [[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate (CID 76835630) is [[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate.

What is the SMILES notation for [[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate?

The canonical SMILES for [[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate is CCCS(=O)(=O)ON=C(c1ccc(OCCCOc2ccc(C(=NOS(=O)(=O)CC)C(F)(F)F)cc2)cc1)C(F)(F)F.

What is the InChIKey of [[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate?

The InChIKey is ORNVKWRNISEPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N2O8S2/c1-3-16-42(35,36)40-32-22(24(28,29)30)18-8-12-20(13-9-18)38-15-5-14-37-19-10-6-17(7-11-19)21(23(25,26)27)31-39-41(33,34)4-2/h6-13H,3-5,14-16H2,1-2H3.

What are the key properties of [[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate?

[[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate has a molecular weight of 648.60 g/mol, XLogP of 5.19, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate is sourced from PubChem (CID 76835630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).