(4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium

C41H36O3S2+2 — CID 167628772

IUPAC(4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium
SMILESC/C=C/Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H19OS.C20H17O2S/c1-2-17-22-18-13-15-21(16-14-18)23(19-9-5-3-6-10-19)20-11-7-4-8-12-20;1-16(21)22-17-12-14-20(15-13-17)23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-17H,1H3;2-15H,1H3/q2*+1/b17-2+;
InChIKeyNMJQAPVVXAECNV-BPSDMEGGSA-N
MW640.87 g/mol
LogP10.40
Rot. Bonds9

About (4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium

(4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium (PubChem CID 167628772) has the molecular formula C41H36O3S2+2 and a molecular weight of 640.87 g/mol. Its IUPAC name is (4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium.

Molecular Properties

Compound Name(4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium
PubChem CID167628772
Molecular FormulaC41H36O3S2+2
Molecular Weight640.87 g/mol
Exact Mass640.21
IUPAC Name(4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium
SMILESC/C=C/Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H19OS.C20H17O2S/c1-2-17-22-18-13-15-21(16-14-18)23(19-9-5-3-6-10-19)20-11-7-4-8-12-20;1-16(21)22-17-12-14-20(15-13-17)23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-17H,1H3;2-15H,1H3/q2*+1/b17-2+;
InChIKeyNMJQAPVVXAECNV-BPSDMEGGSA-N
XLogP10.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.87
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium
CID 140816196
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 167388328
[4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 167388470
[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium
CID 140635998
phenyl acetate;hydroiodide
CID 172788123
sodium;hydride;phenyl acetate
CID 159991718
lithium;hydride;phenyl acetate
CID 173276859
diphenyl carbonate;phenyl acetate
CID 90936233
phenoxybenzene;phenyl acetate
CID 159251324
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
[4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium
CID 156683836
[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]-diphenylsulfanium
CID 154009554

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium?
The IUPAC name of (4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium (CID 167628772) is (4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium.
What is the SMILES notation for (4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium?
The canonical SMILES for (4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium is C/C=C/Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium?
The InChIKey is NMJQAPVVXAECNV-BPSDMEGGSA-N. The full InChI is InChI=1S/C21H19OS.C20H17O2S/c1-2-17-22-18-13-15-21(16-14-18)23(19-9-5-3-6-10-19)20-11-7-4-8-12-20;1-16(21)22-17-12-14-20(15-13-17)23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-17H,1H3;2-15H,1H3/q2*+1/b17-2+;.
What are the key properties of (4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium?
(4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium has a molecular weight of 640.87 g/mol, XLogP of 10.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium is sourced from PubChem (CID 167628772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).