[4-[(4-iodophenyl)methoxy]phenyl]-bis(4-methylphenyl)sulfanium

C27H24IOS+ — CID 165155230

IUPAC[4-[(4-iodophenyl)methoxy]phenyl]-bis(4-methylphenyl)sulfanium
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(OCc3ccc(I)cc3)cc2)cc1
InChIInChI=1S/C27H24IOS/c1-20-3-13-25(14-4-20)30(26-15-5-21(2)6-16-26)27-17-11-24(12-18-27)29-19-22-7-9-23(28)10-8-22/h3-18H,19H2,1-2H3/q+1
InChIKeyUPXFMAITKOYCPM-UHFFFAOYSA-N
MW523.46 g/mol
LogP7.58
Rot. Bonds6

About [4-[(4-iodophenyl)methoxy]phenyl]-bis(4-methylphenyl)sulfanium

[4-[(4-iodophenyl)methoxy]phenyl]-bis(4-methylphenyl)sulfanium (PubChem CID 165155230) has the molecular formula C27H24IOS+ and a molecular weight of 523.46 g/mol. Its IUPAC name is [4-[(4-iodophenyl)methoxy]phenyl]-bis(4-methylphenyl)sulfanium.

Molecular Properties

Compound Name[4-[(4-iodophenyl)methoxy]phenyl]-bis(4-methylphenyl)sulfanium
PubChem CID165155230
Molecular FormulaC27H24IOS+
Molecular Weight523.46 g/mol
Exact Mass523.06
IUPAC Name[4-[(4-iodophenyl)methoxy]phenyl]-bis(4-methylphenyl)sulfanium
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(OCc3ccc(I)cc3)cc2)cc1
InChIInChI=1S/C27H24IOS/c1-20-3-13-25(14-4-20)30(26-15-5-21(2)6-16-26)27-17-11-24(12-18-27)29-19-22-7-9-23(28)10-8-22/h3-18H,19H2,1-2H3/q+1
InChIKeyUPXFMAITKOYCPM-UHFFFAOYSA-N
XLogP7.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.46
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
1-[(4-iodophenoxy)methyl]-3,5-dimethylbenzene
CID 60644543
1-(bromomethyl)-4-[(4-methylphenyl)methoxy]benzene
CID 22983698
1-[4-[(4-iodophenyl)methoxy]phenyl]-N-methylmethanamine
CID 65499941
[4-[(3,4-diiodophenyl)methoxy]phenyl]-diphenylsulfanium
CID 165155217
[4-[(4-iodophenyl)methoxymethyl]phenyl]-diphenylsulfanium
CID 165155213
1-iodo-4-[(3-methylphenoxy)methyl]benzene
CID 65490135
4-[(4-iodophenoxy)methyl]benzonitrile
CID 7694615
N-[[4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine
CID 65499942
fluoromethane;1-methyl-4-phenylmethoxybenzene
CID 91304163
4-[(4-iodophenyl)methoxy]benzaldehyde
CID 882484
(NZ)-N-[1-[4-[(4-methylphenyl)methoxy]phenyl]propan-2-ylidene]hydroxylamine
CID 115495632

Frequently Asked Questions

What is the IUPAC name of [4-[(4-iodophenyl)methoxy]phenyl]-bis(4-methylphenyl)sulfanium?
The IUPAC name of [4-[(4-iodophenyl)methoxy]phenyl]-bis(4-methylphenyl)sulfanium (CID 165155230) is [4-[(4-iodophenyl)methoxy]phenyl]-bis(4-methylphenyl)sulfanium.
What is the SMILES notation for [4-[(4-iodophenyl)methoxy]phenyl]-bis(4-methylphenyl)sulfanium?
The canonical SMILES for [4-[(4-iodophenyl)methoxy]phenyl]-bis(4-methylphenyl)sulfanium is Cc1ccc([S+](c2ccc(C)cc2)c2ccc(OCc3ccc(I)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-iodophenyl)methoxy]phenyl]-bis(4-methylphenyl)sulfanium?
The InChIKey is UPXFMAITKOYCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24IOS/c1-20-3-13-25(14-4-20)30(26-15-5-21(2)6-16-26)27-17-11-24(12-18-27)29-19-22-7-9-23(28)10-8-22/h3-18H,19H2,1-2H3/q+1.
What are the key properties of [4-[(4-iodophenyl)methoxy]phenyl]-bis(4-methylphenyl)sulfanium?
[4-[(4-iodophenyl)methoxy]phenyl]-bis(4-methylphenyl)sulfanium has a molecular weight of 523.46 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-iodophenyl)methoxy]phenyl]-bis(4-methylphenyl)sulfanium is sourced from PubChem (CID 165155230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).