[5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis(4-methoxyphenyl)sulfanium

C34H39O3S+ — CID 58908064

IUPAC[5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis(4-methoxyphenyl)sulfanium
SMILESCOc1ccc([S+](c2ccc(OC)cc2)c2cc(C(C)(C)C)ccc2Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C34H39O3S/c1-33(2,3)24-9-12-28(13-10-24)37-31-22-11-25(34(4,5)6)23-32(31)38(29-18-14-26(35-7)15-19-29)30-20-16-27(36-8)17-21-30/h9-23H,1-8H3/q+1
InChIKeyJHUZTQIDHBVROF-UHFFFAOYSA-N
MW527.75 g/mol
LogP9.19
Rot. Bonds7

About [5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis(4-methoxyphenyl)sulfanium

[5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis(4-methoxyphenyl)sulfanium (PubChem CID 58908064) has the molecular formula C34H39O3S+ and a molecular weight of 527.75 g/mol. Its IUPAC name is [5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis(4-methoxyphenyl)sulfanium.

Molecular Properties

Compound Name[5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis(4-methoxyphenyl)sulfanium
PubChem CID58908064
Molecular FormulaC34H39O3S+
Molecular Weight527.75 g/mol
Exact Mass527.26
IUPAC Name[5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis(4-methoxyphenyl)sulfanium
SMILESCOc1ccc([S+](c2ccc(OC)cc2)c2cc(C(C)(C)C)ccc2Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C34H39O3S/c1-33(2,3)24-9-12-28(13-10-24)37-31-22-11-25(34(4,5)6)23-32(31)38(29-18-14-26(35-7)15-19-29)30-20-16-27(36-8)17-21-30/h9-23H,1-8H3/q+1
InChIKeyJHUZTQIDHBVROF-UHFFFAOYSA-N
XLogP9.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methoxyphenyl)-(2-phenoxyphenyl)sulfanium
CID 132571477
bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium
CID 161258227
1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
2-iodo-1-(4-methoxyphenoxy)-4-(trifluoromethyl)benzene
CID 134929204
1-tert-butyl-4-(4-tert-butylphenoxy)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenoxy]benzene;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]benzene;1-methoxy-4-(4-methoxyphenyl)benzene
CID 158471976
(4-methoxynaphthalen-1-yl)-bis(4-methoxyphenyl)sulfanium
CID 58908090
[4-(4-tert-butylphenoxy)phenyl]-diphenylsulfanium;[4-(4-tert-butylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium;[4-(4-methylphenoxy)phenyl]-diphenylsulfanium;[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium;(4-methylphenyl)-(4-phenoxyphenyl)-phenylsulfanium
CID 161018367
1-(4-tert-butylphenoxy)-2,4-difluorobenzene
CID 70799684
1-methoxy-4-[1-methoxy-1-(4-methoxyphenyl)ethyl]benzene
CID 100982680
(4-tert-butyl-2-methylphenyl)-(4-tert-butylphenyl)-phenylsulfanium
CID 154007120
4-(4-tert-butylphenoxy)-2-methoxyaniline
CID 63675564
4-(4-tert-butylphenoxy)-3-chlorobenzaldehyde
CID 81151884

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis(4-methoxyphenyl)sulfanium?
The IUPAC name of [5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis(4-methoxyphenyl)sulfanium (CID 58908064) is [5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis(4-methoxyphenyl)sulfanium.
What is the SMILES notation for [5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis(4-methoxyphenyl)sulfanium?
The canonical SMILES for [5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis(4-methoxyphenyl)sulfanium is COc1ccc([S+](c2ccc(OC)cc2)c2cc(C(C)(C)C)ccc2Oc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis(4-methoxyphenyl)sulfanium?
The InChIKey is JHUZTQIDHBVROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39O3S/c1-33(2,3)24-9-12-28(13-10-24)37-31-22-11-25(34(4,5)6)23-32(31)38(29-18-14-26(35-7)15-19-29)30-20-16-27(36-8)17-21-30/h9-23H,1-8H3/q+1.
What are the key properties of [5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis(4-methoxyphenyl)sulfanium?
[5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis(4-methoxyphenyl)sulfanium has a molecular weight of 527.75 g/mol, XLogP of 9.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis(4-methoxyphenyl)sulfanium is sourced from PubChem (CID 58908064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).