2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl-diphenylsulfanium

C23H21F3NO4S2+ — CID 23591348

IUPAC2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl-diphenylsulfanium
SMILESCS(=O)(=O)O/N=C(/c1ccc(OCC[S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C23H21F3NO4S2/c1-33(28,29)31-27-22(23(24,25)26)18-12-14-19(15-13-18)30-16-17-32(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15H,16-17H2,1H3/q+1/b27-22-
InChIKeyIPQCWQIUPNTRKE-QYQHSDTDSA-N
MW496.55 g/mol
LogP5.04
Rot. Bonds9

About 2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl-diphenylsulfanium

2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl-diphenylsulfanium (PubChem CID 23591348) has the molecular formula C23H21F3NO4S2+ and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl-diphenylsulfanium.

Molecular Properties

Compound Name2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl-diphenylsulfanium
PubChem CID23591348
Molecular FormulaC23H21F3NO4S2+
Molecular Weight496.55 g/mol
Exact Mass496.09
IUPAC Name2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl-diphenylsulfanium
SMILESCS(=O)(=O)O/N=C(/c1ccc(OCC[S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C23H21F3NO4S2/c1-33(28,29)31-27-22(23(24,25)26)18-12-14-19(15-13-18)30-16-17-32(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15H,16-17H2,1H3/q+1/b27-22-
InChIKeyIPQCWQIUPNTRKE-QYQHSDTDSA-N
XLogP5.04
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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
1-(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonyl]-1-ethanone O-methyloxime
CID 9559796
2-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]sulfonylacetic acid
CID 145967263
1-[(E)-3-(benzenesulfonyl)-1,1,1-trifluorobut-2-en-2-yl]-4-ethoxybenzene
CID 15906090
[(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
[(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
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
[(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] methanesulfonate
CID 20670625
[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-[1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate
CID 20734575
Ethanone, 1,1'-(1,3-propanediylbis(oxy-4,1-phenylene))bis(2,2,2-trifluoro-, bis(O-(propylsulfonyl)oxime)
CID 22338986

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl-diphenylsulfanium?
The IUPAC name of 2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl-diphenylsulfanium (CID 23591348) is 2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl-diphenylsulfanium.
What is the SMILES notation for 2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl-diphenylsulfanium?
The canonical SMILES for 2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl-diphenylsulfanium is CS(=O)(=O)O/N=C(/c1ccc(OCC[S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl-diphenylsulfanium?
The InChIKey is IPQCWQIUPNTRKE-QYQHSDTDSA-N. The full InChI is InChI=1S/C23H21F3NO4S2/c1-33(28,29)31-27-22(23(24,25)26)18-12-14-19(15-13-18)30-16-17-32(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15H,16-17H2,1H3/q+1/b27-22-.
What are the key properties of 2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl-diphenylsulfanium?
2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl-diphenylsulfanium has a molecular weight of 496.55 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl-diphenylsulfanium is sourced from PubChem (CID 23591348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).