[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate

C23H24F6N2O6S — CID 20670623

IUPAC[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate
SMILESCCCS(=O)(=O)O/N=C(/c1ccc(OCCCOc2ccc(/C(=N/OC)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H24F6N2O6S/c1-3-15-38(32,33)37-31-21(23(27,28)29)17-7-11-19(12-8-17)36-14-4-13-35-18-9-5-16(6-10-18)20(30-34-2)22(24,25)26/h5-12H,3-4,13-15H2,1-2H3/b30-20-,31-21-
InChIKeyREQDZCWYUSFQSA-LONJPSTNSA-N
MW570.51 g/mol
LogP5.47
Rot. Bonds13

About [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate

[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate (PubChem CID 20670623) has the molecular formula C23H24F6N2O6S and a molecular weight of 570.51 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate.

Molecular Properties

Compound Name[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate
PubChem CID20670623
Molecular FormulaC23H24F6N2O6S
Molecular Weight570.51 g/mol
Exact Mass570.13
IUPAC Name[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate
SMILESCCCS(=O)(=O)O/N=C(/c1ccc(OCCCOc2ccc(/C(=N/OC)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H24F6N2O6S/c1-3-15-38(32,33)37-31-21(23(27,28)29)17-7-11-19(12-8-17)36-14-4-13-35-18-9-5-16(6-10-18)20(30-34-2)22(24,25)26/h5-12H,3-4,13-15H2,1-2H3/b30-20-,31-21-
InChIKeyREQDZCWYUSFQSA-LONJPSTNSA-N
XLogP5.47
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.51
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

Ethanone, 1,1'-(1,3-propanediylbis(oxy-4,1-phenylene))bis(2,2,2-trifluoro-, bis(O-((4-methylphenyl)sulfonyl)oxime)
CID 56842814
Ethanone,1,1'-(1,3-propanediylbis(oxy-4,1-phenylene))bis(2,2,2-trifluoro-,1,1'-bis(O-(propylsulfonyl)oxime)
CID 73883621
[[2,2,2-trifluoro-1-[4-[3-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate
CID 76419366
(S,E)-2-Methyl-N-(2,2,2-trifluoro-1-(4-(4,4,4-trifluorobutoxy) phenyl)ethylidene)propane-2-sulfinamide
CID 117719625
(R/S)-3-(4-Methoxy-phenyl)-4,5-dihydro-isoxazole-5-sulfonic acid amide
CID 11043347
[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate
CID 15078085
3-[[4-(Trifluoromethyl)phenoxy]methyl]-4,5-dihydro-1,2-thiazole 1,1-dioxide
CID 16664113
(NZ)-N-[1-(4-dodecoxyphenyl)-2,2,2-trifluoroethylidene]hydroxylamine
CID 18674525
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] propane-1-sulfonate
CID 18674526
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] methanesulfonate
CID 18674533
[(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate
CID 20670621
3-O-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 1-O-[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] benzene-1,3-disulfonate
CID 20670624

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate?
The IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate (CID 20670623) is [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate.
What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate?
The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate is CCCS(=O)(=O)O/N=C(/c1ccc(OCCCOc2ccc(/C(=N/OC)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate?
The InChIKey is REQDZCWYUSFQSA-LONJPSTNSA-N. The full InChI is InChI=1S/C23H24F6N2O6S/c1-3-15-38(32,33)37-31-21(23(27,28)29)17-7-11-19(12-8-17)36-14-4-13-35-18-9-5-16(6-10-18)20(30-34-2)22(24,25)26/h5-12H,3-4,13-15H2,1-2H3/b30-20-,31-21-.
What are the key properties of [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate?
[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate has a molecular weight of 570.51 g/mol, XLogP of 5.47, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate is sourced from PubChem (CID 20670623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).