bis[4-(4-hydroxyphenoxy)phenyl]-(4-methylphenyl)sulfanium

C31H25O4S+ — CID 162474039

IUPACbis[4-(4-hydroxyphenoxy)phenyl]-(4-methylphenyl)sulfanium
SMILESCc1ccc([S+](c2ccc(Oc3ccc(O)cc3)cc2)c2ccc(Oc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C31H24O4S/c1-22-2-16-29(17-3-22)36(30-18-12-27(13-19-30)34-25-8-4-23(32)5-9-25)31-20-14-28(15-21-31)35-26-10-6-24(33)7-11-26/h2-21H,1H3,(H-,32,33)/p+1
InChIKeyLMEBPMUEMSDKFS-UHFFFAOYSA-O
MW493.60 g/mol
LogP8.09
Rot. Bonds7

About bis[4-(4-hydroxyphenoxy)phenyl]-(4-methylphenyl)sulfanium

bis[4-(4-hydroxyphenoxy)phenyl]-(4-methylphenyl)sulfanium (PubChem CID 162474039) has the molecular formula C31H25O4S+ and a molecular weight of 493.60 g/mol. Its IUPAC name is bis[4-(4-hydroxyphenoxy)phenyl]-(4-methylphenyl)sulfanium.

Molecular Properties

Compound Namebis[4-(4-hydroxyphenoxy)phenyl]-(4-methylphenyl)sulfanium
PubChem CID162474039
Molecular FormulaC31H25O4S+
Molecular Weight493.60 g/mol
Exact Mass493.15
IUPAC Namebis[4-(4-hydroxyphenoxy)phenyl]-(4-methylphenyl)sulfanium
SMILESCc1ccc([S+](c2ccc(Oc3ccc(O)cc3)cc2)c2ccc(Oc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C31H24O4S/c1-22-2-16-29(17-3-22)36(30-18-12-27(13-19-30)34-25-8-4-23(32)5-9-25)31-20-14-28(15-21-31)35-26-10-6-24(33)7-11-26/h2-21H,1H3,(H-,32,33)/p+1
InChIKeyLMEBPMUEMSDKFS-UHFFFAOYSA-O
XLogP8.09
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(4-hydroxyphenyl)-(4-methylphenyl)sulfanium
CID 22901782
[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium
CID 23393598
4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenol
CID 90321363
(4-benzoylphenyl)-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium
CID 171830981
[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-methyl-4-(4-methylphenoxy)benzene;dihydrofluoride
CID 174481204
bis(4-(4-hydroxyphenoxy)phenol);hydrate
CID 67711282
4-methylphenol
CID 70549076
bis(4-hydroxyphenyl)-[4-[[4-[2-(4-hydroxyphenyl)ethyl]phenyl]methyl]phenyl]sulfanium;4-methylphenol
CID 145450993
4-methoxyphenol;4-methylphenol
CID 158312507
4-methylphenol;hydrate
CID 71777661
bis(4-methylphenol);tetrahydrochloride
CID 175346853

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-hydroxyphenoxy)phenyl]-(4-methylphenyl)sulfanium?
The IUPAC name of bis[4-(4-hydroxyphenoxy)phenyl]-(4-methylphenyl)sulfanium (CID 162474039) is bis[4-(4-hydroxyphenoxy)phenyl]-(4-methylphenyl)sulfanium.
What is the SMILES notation for bis[4-(4-hydroxyphenoxy)phenyl]-(4-methylphenyl)sulfanium?
The canonical SMILES for bis[4-(4-hydroxyphenoxy)phenyl]-(4-methylphenyl)sulfanium is Cc1ccc([S+](c2ccc(Oc3ccc(O)cc3)cc2)c2ccc(Oc3ccc(O)cc3)cc2)cc1.
What is the InChIKey of bis[4-(4-hydroxyphenoxy)phenyl]-(4-methylphenyl)sulfanium?
The InChIKey is LMEBPMUEMSDKFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H24O4S/c1-22-2-16-29(17-3-22)36(30-18-12-27(13-19-30)34-25-8-4-23(32)5-9-25)31-20-14-28(15-21-31)35-26-10-6-24(33)7-11-26/h2-21H,1H3,(H-,32,33)/p+1.
What are the key properties of bis[4-(4-hydroxyphenoxy)phenyl]-(4-methylphenyl)sulfanium?
bis[4-(4-hydroxyphenoxy)phenyl]-(4-methylphenyl)sulfanium has a molecular weight of 493.60 g/mol, XLogP of 8.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-hydroxyphenoxy)phenyl]-(4-methylphenyl)sulfanium is sourced from PubChem (CID 162474039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).