bis(4-hydroxyphenyl)-[4-[[4-[2-(4-hydroxyphenyl)ethyl]phenyl]methyl]phenyl]sulfanium;4-methylphenol

C40H37O4S+ — CID 145450993

IUPACbis(4-hydroxyphenyl)-[4-[[4-[2-(4-hydroxyphenyl)ethyl]phenyl]methyl]phenyl]sulfanium;4-methylphenol
SMILESCc1ccc(O)cc1.Oc1ccc(CCc2ccc(Cc3ccc([S+](c4ccc(O)cc4)c4ccc(O)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H28O3S.C7H8O/c34-28-11-7-25(8-12-28)2-1-24-3-5-26(6-4-24)23-27-9-17-31(18-10-27)37(32-19-13-29(35)14-20-32)33-21-15-30(36)16-22-33;1-6-2-4-7(8)5-3-6/h3-22H,1-2,23H2,(H2-,34,35,36);2-5,8H,1H3/p+1
InChIKeyCRAWJEZMYZHRQZ-UHFFFAOYSA-O
MW613.80 g/mol
LogP8.98
Rot. Bonds8

About bis(4-hydroxyphenyl)-[4-[[4-[2-(4-hydroxyphenyl)ethyl]phenyl]methyl]phenyl]sulfanium;4-methylphenol

bis(4-hydroxyphenyl)-[4-[[4-[2-(4-hydroxyphenyl)ethyl]phenyl]methyl]phenyl]sulfanium;4-methylphenol (PubChem CID 145450993) has the molecular formula C40H37O4S+ and a molecular weight of 613.80 g/mol. Its IUPAC name is bis(4-hydroxyphenyl)-[4-[[4-[2-(4-hydroxyphenyl)ethyl]phenyl]methyl]phenyl]sulfanium;4-methylphenol.

Molecular Properties

Compound Namebis(4-hydroxyphenyl)-[4-[[4-[2-(4-hydroxyphenyl)ethyl]phenyl]methyl]phenyl]sulfanium;4-methylphenol
PubChem CID145450993
Molecular FormulaC40H37O4S+
Molecular Weight613.80 g/mol
Exact Mass613.24
IUPAC Namebis(4-hydroxyphenyl)-[4-[[4-[2-(4-hydroxyphenyl)ethyl]phenyl]methyl]phenyl]sulfanium;4-methylphenol
SMILESCc1ccc(O)cc1.Oc1ccc(CCc2ccc(Cc3ccc([S+](c4ccc(O)cc4)c4ccc(O)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H28O3S.C7H8O/c34-28-11-7-25(8-12-28)2-1-24-3-5-26(6-4-24)23-27-9-17-31(18-10-27)37(32-19-13-29(35)14-20-32)33-21-15-30(36)16-22-33;1-6-2-4-7(8)5-3-6/h3-22H,1-2,23H2,(H2-,34,35,36);2-5,8H,1H3/p+1
InChIKeyCRAWJEZMYZHRQZ-UHFFFAOYSA-O
XLogP8.98
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 58.98
H-Bond Donors ≤ 54
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

4-[(4-Hydroxyphenyl)-(4-methylsulfanylphenyl)methyl]phenol
CID 511798
2-[(4-Hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanylphenol
CID 155530833
4-[2-(4-Hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxyphenyl)sulfonylphenol
CID 16211415
Formaldehyde;4-(4-hydroxyphenyl)sulfanylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 6455864
4',4'''-Sulfonylbis(([1,1'-biphenyl]-4-ol))
CID 22497168
4-[1-[4-(4-Fluorophenyl)sulfanylphenyl]-1-(4-hydroxyphenyl)ethyl]phenol
CID 85739764
2-Methylphenol;2-methyl-5-(trifluoromethyl)phenol;bis(triphenylsulfanium)
CID 160748687
3-(4-Ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-ethenylphenyl)propan-2-ol;triphenylsulfanium
CID 162031095
4,4'-[[1,1'-Biphenyl]-4,4'-diylbis(sulfonyl)]bis[phenol]
CID 21205054
15,35,55,75-Tetraphenyl-2,4,6,8-tetrathia-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-12,32,52,72-tetraol
CID 101756314
1,1-Bis-[(4-hydroxyphenyl)-1-(4-phenylsulfonyl)phenyl]ethane
CID 129834463
4-[Bis[4-(4-fluorophenyl)sulfanylphenyl]-phenylmethyl]phenol
CID 85737973

Frequently Asked Questions

What is the IUPAC name of bis(4-hydroxyphenyl)-[4-[[4-[2-(4-hydroxyphenyl)ethyl]phenyl]methyl]phenyl]sulfanium;4-methylphenol?
The IUPAC name of bis(4-hydroxyphenyl)-[4-[[4-[2-(4-hydroxyphenyl)ethyl]phenyl]methyl]phenyl]sulfanium;4-methylphenol (CID 145450993) is bis(4-hydroxyphenyl)-[4-[[4-[2-(4-hydroxyphenyl)ethyl]phenyl]methyl]phenyl]sulfanium;4-methylphenol.
What is the SMILES notation for bis(4-hydroxyphenyl)-[4-[[4-[2-(4-hydroxyphenyl)ethyl]phenyl]methyl]phenyl]sulfanium;4-methylphenol?
The canonical SMILES for bis(4-hydroxyphenyl)-[4-[[4-[2-(4-hydroxyphenyl)ethyl]phenyl]methyl]phenyl]sulfanium;4-methylphenol is Cc1ccc(O)cc1.Oc1ccc(CCc2ccc(Cc3ccc([S+](c4ccc(O)cc4)c4ccc(O)cc4)cc3)cc2)cc1.
What is the InChIKey of bis(4-hydroxyphenyl)-[4-[[4-[2-(4-hydroxyphenyl)ethyl]phenyl]methyl]phenyl]sulfanium;4-methylphenol?
The InChIKey is CRAWJEZMYZHRQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H28O3S.C7H8O/c34-28-11-7-25(8-12-28)2-1-24-3-5-26(6-4-24)23-27-9-17-31(18-10-27)37(32-19-13-29(35)14-20-32)33-21-15-30(36)16-22-33;1-6-2-4-7(8)5-3-6/h3-22H,1-2,23H2,(H2-,34,35,36);2-5,8H,1H3/p+1.
What are the key properties of bis(4-hydroxyphenyl)-[4-[[4-[2-(4-hydroxyphenyl)ethyl]phenyl]methyl]phenyl]sulfanium;4-methylphenol?
bis(4-hydroxyphenyl)-[4-[[4-[2-(4-hydroxyphenyl)ethyl]phenyl]methyl]phenyl]sulfanium;4-methylphenol has a molecular weight of 613.80 g/mol, XLogP of 8.98, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxyphenyl)-[4-[[4-[2-(4-hydroxyphenyl)ethyl]phenyl]methyl]phenyl]sulfanium;4-methylphenol is sourced from PubChem (CID 145450993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).