tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium

C42H33O3S4+ — CID 44622255

IUPACtris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
SMILESCC(=O)c1ccc(Sc2ccc([S+](c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H33O3S4/c1-28(43)31-4-10-34(11-5-31)46-37-16-22-40(23-17-37)49(41-24-18-38(19-25-41)47-35-12-6-32(7-13-35)29(2)44)42-26-20-39(21-27-42)48-36-14-8-33(9-15-36)30(3)45/h4-27H,1-3H3/q+1
InChIKeyULNJZOIDTANZKR-UHFFFAOYSA-N
MW713.99 g/mol
LogP11.84
Rot. Bonds12

About tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium

tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium (PubChem CID 44622255) has the molecular formula C42H33O3S4+ and a molecular weight of 713.99 g/mol. Its IUPAC name is tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium.

Molecular Properties

Compound Nametris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
PubChem CID44622255
Molecular FormulaC42H33O3S4+
Molecular Weight713.99 g/mol
Exact Mass713.13
IUPAC Nametris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
SMILESCC(=O)c1ccc(Sc2ccc([S+](c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H33O3S4/c1-28(43)31-4-10-34(11-5-31)46-37-16-22-40(23-17-37)49(41-24-18-38(19-25-41)47-35-12-6-32(7-13-35)29(2)44)42-26-20-39(21-27-42)48-36-14-8-33(9-15-36)30(3)45/h4-27H,1-3H3/q+1
InChIKeyULNJZOIDTANZKR-UHFFFAOYSA-N
XLogP11.84
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.99
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
bis[4-(4-acetylphenyl)sulfanylphenyl]-[4-[4-(2-oxopropyl)phenyl]sulfanylphenyl]sulfanium
CID 145277248
(2,3,4,5,6-pentafluorophenyl)boranuide;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
CID 159763192
1-[4-(4-iodophenyl)sulfanylphenyl]ethanone
CID 71026335
1-[4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 10634160
4-(4-acetylphenyl)sulfanylbenzenesulfonic acid
CID 172764103
[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate
CID 139748090
[4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate
CID 142605531
1-(4-aminosulfanylphenyl)ethanone
CID 129026728
1-[4-[4-(2-methylsulfanylbutan-2-yl)phenyl]sulfanylphenyl]ethanone
CID 118358056
bis[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-phenylsulfanium
CID 101131128
1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone
CID 57238038

Frequently Asked Questions

What is the IUPAC name of tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium?
The IUPAC name of tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium (CID 44622255) is tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium.
What is the SMILES notation for tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium?
The canonical SMILES for tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium is CC(=O)c1ccc(Sc2ccc([S+](c3ccc(Sc4ccc(C(C)=O)cc4)cc3)c3ccc(Sc4ccc(C(C)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium?
The InChIKey is ULNJZOIDTANZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33O3S4/c1-28(43)31-4-10-34(11-5-31)46-37-16-22-40(23-17-37)49(41-24-18-38(19-25-41)47-35-12-6-32(7-13-35)29(2)44)42-26-20-39(21-27-42)48-36-14-8-33(9-15-36)30(3)45/h4-27H,1-3H3/q+1.
What are the key properties of tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium?
tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium has a molecular weight of 713.99 g/mol, XLogP of 11.84, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium is sourced from PubChem (CID 44622255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).