[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate

C21H18F9NO5S — CID 59801409

About [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate

[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate (PubChem CID 59801409) has the molecular formula C21H18F9NO5S and a molecular weight of 567.43 g/mol. Its IUPAC name is [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate.

Molecular Properties

• Compound Name: [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate
• PubChem CID: 59801409
• Molecular Formula: C21H18F9NO5S
• Molecular Weight: 567.43 g/mol
• Exact Mass: 567.08
• IUPAC Name: [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate
• SMILES: CCC(C)C(OO)c1ccc(/C(=N\OS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)cc1
• InChI: InChI=1S/C21H18F9NO5S/c1-3-11(2)17(35-32)12-4-6-13(7-5-12)18(21(28,29)30)31-36-37(33,34)16-9-14(19(22,23)24)8-15(10-16)20(25,26)27/h4-11,17,32H,3H2,1-2H3/b31-18+
• InChIKey: UJEJQFMHPSVNPQ-FDAWAROLSA-N
• XLogP: 6.97
• TPSA: 85.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.43
LogP ≤ 5	6.97
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 [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate?

The IUPAC name of [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate (CID 59801409) is [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate.

What is the SMILES notation for [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate?

The canonical SMILES for [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate is CCC(C)C(OO)c1ccc(/C(=N\OS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)cc1.

What is the InChIKey of [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate?

The InChIKey is UJEJQFMHPSVNPQ-FDAWAROLSA-N. The full InChI is InChI=1S/C21H18F9NO5S/c1-3-11(2)17(35-32)12-4-6-13(7-5-12)18(21(28,29)30)31-36-37(33,34)16-9-14(19(22,23)24)8-15(10-16)20(25,26)27/h4-11,17,32H,3H2,1-2H3/b31-18+.

What are the key properties of [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate?

[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate has a molecular weight of 567.43 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 59801409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).