[[2,2,2-trifluoro-1-[4-[3-[4-[N-propan-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate

C25H28F6N2O8S2 — CID 76600318

About [[2,2,2-trifluoro-1-[4-[3-[4-[N-propan-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate

[[2,2,2-trifluoro-1-[4-[3-[4-[N-propan-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate (PubChem CID 76600318) has the molecular formula C25H28F6N2O8S2 and a molecular weight of 662.63 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-[4-[3-[4-[N-propan-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate.

Molecular Properties

• Compound Name: [[2,2,2-trifluoro-1-[4-[3-[4-[N-propan-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate
• PubChem CID: 76600318
• Molecular Formula: C25H28F6N2O8S2
• Molecular Weight: 662.63 g/mol
• Exact Mass: 662.12
• IUPAC Name: [[2,2,2-trifluoro-1-[4-[3-[4-[N-propan-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate
• SMILES: CCCS(=O)(=O)ON=C(c1ccc(OCCCOc2ccc(C(=NOS(=O)(=O)C(C)C)C(F)(F)F)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C25H28F6N2O8S2/c1-4-16-42(34,35)40-32-22(24(26,27)28)18-6-10-20(11-7-18)38-14-5-15-39-21-12-8-19(9-13-21)23(25(29,30)31)33-41-43(36,37)17(2)3/h6-13,17H,4-5,14-16H2,1-3H3
• InChIKey: MDSPMWYHPAJPHC-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 129.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.63
LogP ≤ 5	5.58
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2,2,2-trifluoro-1-[4-[3-[4-[N-propan-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate?

The IUPAC name of [[2,2,2-trifluoro-1-[4-[3-[4-[N-propan-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate (CID 76600318) is [[2,2,2-trifluoro-1-[4-[3-[4-[N-propan-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate.

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

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

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

The InChIKey is MDSPMWYHPAJPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6N2O8S2/c1-4-16-42(34,35)40-32-22(24(26,27)28)18-6-10-20(11-7-18)38-14-5-15-39-21-12-8-19(9-13-21)23(25(29,30)31)33-41-43(36,37)17(2)3/h6-13,17H,4-5,14-16H2,1-3H3.

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

[[2,2,2-trifluoro-1-[4-[3-[4-[N-propan-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate has a molecular weight of 662.63 g/mol, XLogP of 5.58, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[2,2,2-trifluoro-1-[4-[3-[4-[N-propan-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate is sourced from PubChem (CID 76600318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).