[[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate

C28H38F3NO5S — CID 72565719

About [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate

[[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 72565719) has the molecular formula C28H38F3NO5S and a molecular weight of 557.68 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

• Compound Name: [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
• PubChem CID: 72565719
• Molecular Formula: C28H38F3NO5S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.24
• IUPAC Name: [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
• SMILES: CCC(C)C(OO)c1ccc(C(=NOS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(F)(F)F)cc1
• InChI: InChI=1S/C28H38F3NO5S/c1-9-19(8)25(36-33)20-10-12-21(13-11-20)27(28(29,30)31)32-37-38(34,35)26-23(17(4)5)14-22(16(2)3)15-24(26)18(6)7/h10-19,25,33H,9H2,1-8H3
• InChIKey: PLRMCPKZLKXUAW-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 85.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?

The IUPAC name of [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 72565719) is [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate.

What is the SMILES notation for [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?

The canonical SMILES for [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate is CCC(C)C(OO)c1ccc(C(=NOS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(F)(F)F)cc1.

What is the InChIKey of [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?

The InChIKey is PLRMCPKZLKXUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3NO5S/c1-9-19(8)25(36-33)20-10-12-21(13-11-20)27(28(29,30)31)32-37-38(34,35)26-23(17(4)5)14-22(16(2)3)15-24(26)18(6)7/h10-19,25,33H,9H2,1-8H3.

What are the key properties of [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?

[[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 557.68 g/mol, XLogP of 8.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 72565719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).