(Z)-2,2,2-trifluoro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine

C32H16F16N2O5S — CID 20728931

IUPAC(Z)-2,2,2-trifluoro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine
SMILESFc1c(F)c(F)c(C/N=C(/c2ccc(OCCCOc3ccc(/C(=N/OOOSc4c(F)c(F)c(F)c(F)c4F)C(F)(F)F)cc3)cc2)C(F)(F)F)c(F)c1F
InChIInChI=1S/C32H16F16N2O5S/c33-18-17(19(34)21(36)22(37)20(18)35)12-49-29(31(43,44)45)13-2-6-15(7-3-13)51-10-1-11-52-16-8-4-14(5-9-16)30(32(46,47)48)50-53-54-55-56-28-26(41)24(39)23(38)25(40)27(28)42/h2-9H,1,10-12H2/b49-29-,50-30-
InChIKeyPMBPXMPPGHAIAK-NDRBTUCYSA-N
MW844.52 g/mol
LogP10.33
Rot. Bonds15

About (Z)-2,2,2-trifluoro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine

(Z)-2,2,2-trifluoro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine (PubChem CID 20728931) has the molecular formula C32H16F16N2O5S and a molecular weight of 844.52 g/mol. Its IUPAC name is (Z)-2,2,2-trifluoro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine.

Molecular Properties

Compound Name(Z)-2,2,2-trifluoro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine
PubChem CID20728931
Molecular FormulaC32H16F16N2O5S
Molecular Weight844.52 g/mol
Exact Mass844.05
IUPAC Name(Z)-2,2,2-trifluoro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine
SMILESFc1c(F)c(F)c(C/N=C(/c2ccc(OCCCOc3ccc(/C(=N/OOOSc4c(F)c(F)c(F)c(F)c4F)C(F)(F)F)cc3)cc2)C(F)(F)F)c(F)c1F
InChIInChI=1S/C32H16F16N2O5S/c33-18-17(19(34)21(36)22(37)20(18)35)12-49-29(31(43,44)45)13-2-6-15(7-3-13)51-10-1-11-52-16-8-4-14(5-9-16)30(32(46,47)48)50-53-54-55-56-28-26(41)24(39)23(38)25(40)27(28)42/h2-9H,1,10-12H2/b49-29-,50-30-
InChIKeyPMBPXMPPGHAIAK-NDRBTUCYSA-N
XLogP10.33
TPSA70.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.52
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-N-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,2,2-trifluoro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine?
The IUPAC name of (Z)-2,2,2-trifluoro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine (CID 20728931) is (Z)-2,2,2-trifluoro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine.
What is the SMILES notation for (Z)-2,2,2-trifluoro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine?
The canonical SMILES for (Z)-2,2,2-trifluoro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine is Fc1c(F)c(F)c(C/N=C(/c2ccc(OCCCOc3ccc(/C(=N/OOOSc4c(F)c(F)c(F)c(F)c4F)C(F)(F)F)cc3)cc2)C(F)(F)F)c(F)c1F.
What is the InChIKey of (Z)-2,2,2-trifluoro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine?
The InChIKey is PMBPXMPPGHAIAK-NDRBTUCYSA-N. The full InChI is InChI=1S/C32H16F16N2O5S/c33-18-17(19(34)21(36)22(37)20(18)35)12-49-29(31(43,44)45)13-2-6-15(7-3-13)51-10-1-11-52-16-8-4-14(5-9-16)30(32(46,47)48)50-53-54-55-56-28-26(41)24(39)23(38)25(40)27(28)42/h2-9H,1,10-12H2/b49-29-,50-30-.
What are the key properties of (Z)-2,2,2-trifluoro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine?
(Z)-2,2,2-trifluoro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine has a molecular weight of 844.52 g/mol, XLogP of 10.33, 15 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-N-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine is sourced from PubChem (CID 20728931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).