[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate

C33H28F6N2O8S2 — CID 56842814

IUPAC[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(/c2ccc(OCCCOc3ccc(/C(=N/OS(=O)(=O)c4ccc(C)cc4)C(F)(F)F)cc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C33H28F6N2O8S2/c1-22-4-16-28(17-5-22)50(42,43)48-40-30(32(34,35)36)24-8-12-26(13-9-24)46-20-3-21-47-27-14-10-25(11-15-27)31(33(37,38)39)41-49-51(44,45)29-18-6-23(2)7-19-29/h4-19H,3,20-21H2,1-2H3/b40-30-,41-31-
InChIKeyTUBYYMWIJQUBNW-QLVAPADBSA-N
MW758.72 g/mol
LogP7.50
Rot. Bonds14

About [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate

[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate (PubChem CID 56842814) has the molecular formula C33H28F6N2O8S2 and a molecular weight of 758.72 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate
PubChem CID56842814
Molecular FormulaC33H28F6N2O8S2
Molecular Weight758.72 g/mol
Exact Mass758.12
IUPAC Name[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(/c2ccc(OCCCOc3ccc(/C(=N/OS(=O)(=O)c4ccc(C)cc4)C(F)(F)F)cc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C33H28F6N2O8S2/c1-22-4-16-28(17-5-22)50(42,43)48-40-30(32(34,35)36)24-8-12-26(13-9-24)46-20-3-21-47-27-14-10-25(11-15-27)31(33(37,38)39)41-49-51(44,45)29-18-6-23(2)7-19-29/h4-19H,3,20-21H2,1-2H3/b40-30-,41-31-
InChIKeyTUBYYMWIJQUBNW-QLVAPADBSA-N
XLogP7.50
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 ≤ 57.50
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 [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate (CID 56842814) is [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/N=C(/c2ccc(OCCCOc3ccc(/C(=N/OS(=O)(=O)c4ccc(C)cc4)C(F)(F)F)cc3)cc2)C(F)(F)F)cc1.
What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is TUBYYMWIJQUBNW-QLVAPADBSA-N. The full InChI is InChI=1S/C33H28F6N2O8S2/c1-22-4-16-28(17-5-22)50(42,43)48-40-30(32(34,35)36)24-8-12-26(13-9-24)46-20-3-21-47-27-14-10-25(11-15-27)31(33(37,38)39)41-49-51(44,45)29-18-6-23(2)7-19-29/h4-19H,3,20-21H2,1-2H3/b40-30-,41-31-.
What are the key properties of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate?
[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 758.72 g/mol, XLogP of 7.50, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 56842814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).