(Z)-2,2,2-trifluoro-1-(4-methoxyphenyl)-N-propylsulfanyloxyperoxyethanimine

C12H14F3NO4S — CID 21020685

IUPAC(Z)-2,2,2-trifluoro-1-(4-methoxyphenyl)-N-propylsulfanyloxyperoxyethanimine
SMILESCCCSOOO/N=C(/c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO4S/c1-3-8-21-20-19-18-16-11(12(13,14)15)9-4-6-10(17-2)7-5-9/h4-7H,3,8H2,1-2H3/b16-11-
InChIKeySJEVSBDMXBMTNP-WJDWOHSUSA-N
MW325.31 g/mol
LogP3.90
Rot. Bonds8

About (Z)-2,2,2-trifluoro-1-(4-methoxyphenyl)-N-propylsulfanyloxyperoxyethanimine

(Z)-2,2,2-trifluoro-1-(4-methoxyphenyl)-N-propylsulfanyloxyperoxyethanimine (PubChem CID 21020685) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is (Z)-2,2,2-trifluoro-1-(4-methoxyphenyl)-N-propylsulfanyloxyperoxyethanimine.

Molecular Properties

Compound Name(Z)-2,2,2-trifluoro-1-(4-methoxyphenyl)-N-propylsulfanyloxyperoxyethanimine
PubChem CID21020685
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name(Z)-2,2,2-trifluoro-1-(4-methoxyphenyl)-N-propylsulfanyloxyperoxyethanimine
SMILESCCCSOOO/N=C(/c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO4S/c1-3-8-21-20-19-18-16-11(12(13,14)15)9-4-6-10(17-2)7-5-9/h4-7H,3,8H2,1-2H3/b16-11-
InChIKeySJEVSBDMXBMTNP-WJDWOHSUSA-N
XLogP3.90
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-methoxyphenyl)ethylidene]hydroxylamine
CID 5397262
1-(4-Methoxyphenyl)ethanone oxime
CID 5355943
Ethanone,1,1'-(1,3-propanediylbis(oxy-4,1-phenylene))bis(2,2,2-trifluoro-,1,1'-bis(O-(propylsulfonyl)oxime)
CID 73883621
(S,E)-2-Methyl-N-(2,2,2-trifluoro-1-(4-(4,4,4-trifluorobutoxy) phenyl)ethylidene)propane-2-sulfinamide
CID 117719625
(NE)-N-[(E)-4-(4-methoxyphenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine
CID 12470141
(4-Methoxyphenyl)ethanone oxime
CID 96007
3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 2881249
3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 5734904
(3-(4-Methoxyphenyl)-4,5-dihydroisoxazol-5-yl)methanethiol
CID 10867918
(R/S)-5-Methanesulfonyl-3-(4-methoxy-phenyl)-4,5-dihydro-isoxazole
CID 10999644
(R/S)-3-(4-Methoxy-phenyl)-4,5-dihydro-isoxazole-5-sulfonic acid amide
CID 11043347
3-(4-methoxyphenyl)-5-[(2R)-thiiran-2-yl]-4,5-dihydro-1,2-oxazole
CID 44357750

Frequently Asked Questions

What is the IUPAC name of (Z)-2,2,2-trifluoro-1-(4-methoxyphenyl)-N-propylsulfanyloxyperoxyethanimine?
The IUPAC name of (Z)-2,2,2-trifluoro-1-(4-methoxyphenyl)-N-propylsulfanyloxyperoxyethanimine (CID 21020685) is (Z)-2,2,2-trifluoro-1-(4-methoxyphenyl)-N-propylsulfanyloxyperoxyethanimine.
What is the SMILES notation for (Z)-2,2,2-trifluoro-1-(4-methoxyphenyl)-N-propylsulfanyloxyperoxyethanimine?
The canonical SMILES for (Z)-2,2,2-trifluoro-1-(4-methoxyphenyl)-N-propylsulfanyloxyperoxyethanimine is CCCSOOO/N=C(/c1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of (Z)-2,2,2-trifluoro-1-(4-methoxyphenyl)-N-propylsulfanyloxyperoxyethanimine?
The InChIKey is SJEVSBDMXBMTNP-WJDWOHSUSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-3-8-21-20-19-18-16-11(12(13,14)15)9-4-6-10(17-2)7-5-9/h4-7H,3,8H2,1-2H3/b16-11-.
What are the key properties of (Z)-2,2,2-trifluoro-1-(4-methoxyphenyl)-N-propylsulfanyloxyperoxyethanimine?
(Z)-2,2,2-trifluoro-1-(4-methoxyphenyl)-N-propylsulfanyloxyperoxyethanimine has a molecular weight of 325.31 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2,2-trifluoro-1-(4-methoxyphenyl)-N-propylsulfanyloxyperoxyethanimine is sourced from PubChem (CID 21020685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).