[[2,2,2-trifluoro-1-[4-(hydroxymethyl)phenyl]ethylidene]amino] 1-[1-[1-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylethylsulfanyl]propylsulfanyl]ethanesulfonate

C25H28F6N2O8S4 — CID 89050342

About [[2,2,2-trifluoro-1-[4-(hydroxymethyl)phenyl]ethylidene]amino] 1-[1-[1-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylethylsulfanyl]propylsulfanyl]ethanesulfonate

[[2,2,2-trifluoro-1-[4-(hydroxymethyl)phenyl]ethylidene]amino] 1-[1-[1-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylethylsulfanyl]propylsulfanyl]ethanesulfonate (PubChem CID 89050342) has the molecular formula C25H28F6N2O8S4 and a molecular weight of 726.76 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-[4-(hydroxymethyl)phenyl]ethylidene]amino] 1-[1-[1-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylethylsulfanyl]propylsulfanyl]ethanesulfonate.

Molecular Properties

• Compound Name: [[2,2,2-trifluoro-1-[4-(hydroxymethyl)phenyl]ethylidene]amino] 1-[1-[1-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylethylsulfanyl]propylsulfanyl]ethanesulfonate
• PubChem CID: 89050342
• Molecular Formula: C25H28F6N2O8S4
• Molecular Weight: 726.76 g/mol
• Exact Mass: 726.06
• IUPAC Name: [[2,2,2-trifluoro-1-[4-(hydroxymethyl)phenyl]ethylidene]amino] 1-[1-[1-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylethylsulfanyl]propylsulfanyl]ethanesulfonate
• SMILES: CCC(SC(C)S(=O)(=O)ON=C(c1ccc(CO)cc1)C(F)(F)F)SC(C)S(=O)(=O)ON=C(c1ccc(OC)cc1)C(F)(F)F
• InChI: InChI=1S/C25H28F6N2O8S4/c1-5-21(42-15(2)44(35,36)40-32-22(24(26,27)28)18-8-6-17(14-34)7-9-18)43-16(3)45(37,38)41-33-23(25(29,30)31)19-10-12-20(39-4)13-11-19/h6-13,15-16,21,34H,5,14H2,1-4H3
• InChIKey: PXVLTECKVVWHLT-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 140.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.76
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-(hydroxymethyl)phenyl]ethylidene]amino] 1-[1-[1-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylethylsulfanyl]propylsulfanyl]ethanesulfonate?

The IUPAC name of [[2,2,2-trifluoro-1-[4-(hydroxymethyl)phenyl]ethylidene]amino] 1-[1-[1-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylethylsulfanyl]propylsulfanyl]ethanesulfonate (CID 89050342) is [[2,2,2-trifluoro-1-[4-(hydroxymethyl)phenyl]ethylidene]amino] 1-[1-[1-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylethylsulfanyl]propylsulfanyl]ethanesulfonate.

What is the SMILES notation for [[2,2,2-trifluoro-1-[4-(hydroxymethyl)phenyl]ethylidene]amino] 1-[1-[1-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylethylsulfanyl]propylsulfanyl]ethanesulfonate?

The canonical SMILES for [[2,2,2-trifluoro-1-[4-(hydroxymethyl)phenyl]ethylidene]amino] 1-[1-[1-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylethylsulfanyl]propylsulfanyl]ethanesulfonate is CCC(SC(C)S(=O)(=O)ON=C(c1ccc(CO)cc1)C(F)(F)F)SC(C)S(=O)(=O)ON=C(c1ccc(OC)cc1)C(F)(F)F.

What is the InChIKey of [[2,2,2-trifluoro-1-[4-(hydroxymethyl)phenyl]ethylidene]amino] 1-[1-[1-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylethylsulfanyl]propylsulfanyl]ethanesulfonate?

The InChIKey is PXVLTECKVVWHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6N2O8S4/c1-5-21(42-15(2)44(35,36)40-32-22(24(26,27)28)18-8-6-17(14-34)7-9-18)43-16(3)45(37,38)41-33-23(25(29,30)31)19-10-12-20(39-4)13-11-19/h6-13,15-16,21,34H,5,14H2,1-4H3.

What are the key properties of [[2,2,2-trifluoro-1-[4-(hydroxymethyl)phenyl]ethylidene]amino] 1-[1-[1-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylethylsulfanyl]propylsulfanyl]ethanesulfonate?

[[2,2,2-trifluoro-1-[4-(hydroxymethyl)phenyl]ethylidene]amino] 1-[1-[1-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylethylsulfanyl]propylsulfanyl]ethanesulfonate has a molecular weight of 726.76 g/mol, XLogP of 6.01, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[2,2,2-trifluoro-1-[4-(hydroxymethyl)phenyl]ethylidene]amino] 1-[1-[1-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylethylsulfanyl]propylsulfanyl]ethanesulfonate is sourced from PubChem (CID 89050342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).