tris[4-(1-phenoxyethoxy)phenyl]sulfanium

C42H39O6S+ — CID 139829592

IUPACtris[4-(1-phenoxyethoxy)phenyl]sulfanium
SMILESCC(Oc1ccccc1)Oc1ccc([S+](c2ccc(OC(C)Oc3ccccc3)cc2)c2ccc(OC(C)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C42H39O6S/c1-31(43-34-13-7-4-8-14-34)46-37-19-25-40(26-20-37)49(41-27-21-38(22-28-41)47-32(2)44-35-15-9-5-10-16-35)42-29-23-39(24-30-42)48-33(3)45-36-17-11-6-12-18-36/h4-33H,1-3H3/q+1
InChIKeyLPZOIUZKPYSILV-UHFFFAOYSA-N
MW671.84 g/mol
LogP10.19
Rot. Bonds15

About tris[4-(1-phenoxyethoxy)phenyl]sulfanium

tris[4-(1-phenoxyethoxy)phenyl]sulfanium (PubChem CID 139829592) has the molecular formula C42H39O6S+ and a molecular weight of 671.84 g/mol. Its IUPAC name is tris[4-(1-phenoxyethoxy)phenyl]sulfanium.

Molecular Properties

Compound Nametris[4-(1-phenoxyethoxy)phenyl]sulfanium
PubChem CID139829592
Molecular FormulaC42H39O6S+
Molecular Weight671.84 g/mol
Exact Mass671.25
IUPAC Nametris[4-(1-phenoxyethoxy)phenyl]sulfanium
SMILESCC(Oc1ccccc1)Oc1ccc([S+](c2ccc(OC(C)Oc3ccccc3)cc2)c2ccc(OC(C)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C42H39O6S/c1-31(43-34-13-7-4-8-14-34)46-37-19-25-40(26-20-37)49(41-27-21-38(22-28-41)47-32(2)44-35-15-9-5-10-16-35)42-29-23-39(24-30-42)48-33(3)45-36-17-11-6-12-18-36/h4-33H,1-3H3/q+1
InChIKeyLPZOIUZKPYSILV-UHFFFAOYSA-N
XLogP10.19
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.84
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium
CID 18945784
1-methoxyethoxybenzene
CID 18188895
1-(1-phenoxyethylperoxy)ethoxybenzene
CID 175523991
diphenyl-[4-[1-(2,4,6-triiodophenyl)ethoxy]phenyl]sulfanium
CID 168731339
diphenyl-[4-(propan-2-yloxymethoxy)phenyl]sulfanium
CID 59584325
diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium
CID 59503235
ethane;2-methylbutane;triphenylsulfanium
CID 165080585
[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium
CID 140635998
diphenyl-[4-(2-propan-2-yloxyethoxy)phenyl]sulfanium
CID 59584286
[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium
CID 23393598
1-(2-bromoethoxy)ethoxybenzene
CID 69208548
bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium
CID 161258227

Frequently Asked Questions

What is the IUPAC name of tris[4-(1-phenoxyethoxy)phenyl]sulfanium?
The IUPAC name of tris[4-(1-phenoxyethoxy)phenyl]sulfanium (CID 139829592) is tris[4-(1-phenoxyethoxy)phenyl]sulfanium.
What is the SMILES notation for tris[4-(1-phenoxyethoxy)phenyl]sulfanium?
The canonical SMILES for tris[4-(1-phenoxyethoxy)phenyl]sulfanium is CC(Oc1ccccc1)Oc1ccc([S+](c2ccc(OC(C)Oc3ccccc3)cc2)c2ccc(OC(C)Oc3ccccc3)cc2)cc1.
What is the InChIKey of tris[4-(1-phenoxyethoxy)phenyl]sulfanium?
The InChIKey is LPZOIUZKPYSILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39O6S/c1-31(43-34-13-7-4-8-14-34)46-37-19-25-40(26-20-37)49(41-27-21-38(22-28-41)47-32(2)44-35-15-9-5-10-16-35)42-29-23-39(24-30-42)48-33(3)45-36-17-11-6-12-18-36/h4-33H,1-3H3/q+1.
What are the key properties of tris[4-(1-phenoxyethoxy)phenyl]sulfanium?
tris[4-(1-phenoxyethoxy)phenyl]sulfanium has a molecular weight of 671.84 g/mol, XLogP of 10.19, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(1-phenoxyethoxy)phenyl]sulfanium is sourced from PubChem (CID 139829592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).