[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate

C33H28F6N2O8S2 — CID 58031114

IUPAC[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate
SMILESC/C(=N\OS(=O)(=O)c1ccc(C)cc1)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)c3ccc(C(F)(F)F)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H28F6N2O8S2/c1-22-4-16-29(17-5-22)50(42,43)48-40-23(2)24-6-12-27(13-7-24)46-20-3-21-47-28-14-8-25(9-15-28)31(33(37,38)39)41-49-51(44,45)30-18-10-26(11-19-30)32(34,35)36/h4-19H,3,20-21H2,1-2H3/b40-23+,41-31-
InChIKeyDUAHEZAEAQIKRE-QSPZBKJPSA-N
MW758.72 g/mol
LogP7.66
Rot. Bonds14

About [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate

[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate (PubChem CID 58031114) has the molecular formula C33H28F6N2O8S2 and a molecular weight of 758.72 g/mol. Its IUPAC name is [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate
PubChem CID58031114
Molecular FormulaC33H28F6N2O8S2
Molecular Weight758.72 g/mol
Exact Mass758.12
IUPAC Name[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate
SMILESC/C(=N\OS(=O)(=O)c1ccc(C)cc1)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)c3ccc(C(F)(F)F)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H28F6N2O8S2/c1-22-4-16-29(17-5-22)50(42,43)48-40-23(2)24-6-12-27(13-7-24)46-20-3-21-47-28-14-8-25(9-15-28)31(33(37,38)39)41-49-51(44,45)30-18-10-26(11-19-30)32(34,35)36/h4-19H,3,20-21H2,1-2H3/b40-23+,41-31-
InChIKeyDUAHEZAEAQIKRE-QSPZBKJPSA-N
XLogP7.66
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.72
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate (CID 58031114) is [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate is C/C(=N\OS(=O)(=O)c1ccc(C)cc1)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)c3ccc(C(F)(F)F)cc3)C(F)(F)F)cc2)cc1.
What is the InChIKey of [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate?
The InChIKey is DUAHEZAEAQIKRE-QSPZBKJPSA-N. The full InChI is InChI=1S/C33H28F6N2O8S2/c1-22-4-16-29(17-5-22)50(42,43)48-40-23(2)24-6-12-27(13-7-24)46-20-3-21-47-28-14-8-25(9-15-28)31(33(37,38)39)41-49-51(44,45)30-18-10-26(11-19-30)32(34,35)36/h4-19H,3,20-21H2,1-2H3/b40-23+,41-31-.
What are the key properties of [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate?
[(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate has a molecular weight of 758.72 g/mol, XLogP of 7.66, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonyloxycarbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-methylbenzenesulfonate is sourced from PubChem (CID 58031114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).