[4-[(4-iodophenyl)methoxymethyl]phenyl]-diphenylsulfanium

C26H22IOS+ — CID 165155213

IUPAC[4-[(4-iodophenyl)methoxymethyl]phenyl]-diphenylsulfanium
SMILESIc1ccc(COCc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H22IOS/c27-23-15-11-21(12-16-23)19-28-20-22-13-17-26(18-14-22)29(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-18H,19-20H2/q+1
InChIKeyMCUCQVHYRMUUCM-UHFFFAOYSA-N
MW509.43 g/mol
LogP7.10
Rot. Bonds7

About [4-[(4-iodophenyl)methoxymethyl]phenyl]-diphenylsulfanium

[4-[(4-iodophenyl)methoxymethyl]phenyl]-diphenylsulfanium (PubChem CID 165155213) has the molecular formula C26H22IOS+ and a molecular weight of 509.43 g/mol. Its IUPAC name is [4-[(4-iodophenyl)methoxymethyl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[(4-iodophenyl)methoxymethyl]phenyl]-diphenylsulfanium
PubChem CID165155213
Molecular FormulaC26H22IOS+
Molecular Weight509.43 g/mol
Exact Mass509.04
IUPAC Name[4-[(4-iodophenyl)methoxymethyl]phenyl]-diphenylsulfanium
SMILESIc1ccc(COCc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H22IOS/c27-23-15-11-21(12-16-23)19-28-20-22-13-17-26(18-14-22)29(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-18H,19-20H2/q+1
InChIKeyMCUCQVHYRMUUCM-UHFFFAOYSA-N
XLogP7.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 57.10
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

tris(4-iodophenyl)sulfanium
CID 87494409
1-chloro-4-[(4-iodophenyl)methoxymethyl]benzene
CID 65490741
[4-[(4-iodophenyl)methoxy]phenyl]-bis(4-methylphenyl)sulfanium
CID 165155230
1-iodo-4-(3-phenylmethoxypropyl)benzene
CID 10937065
CID 66734377
CID 66734377
1-iodo-4-(3-phenylprop-2-enoxymethyl)benzene
CID 77070500
[4-[(3,4-diiodophenyl)methoxy]phenyl]-diphenylsulfanium
CID 165155217
1-chloro-3-[(4-iodophenyl)methoxymethyl]benzene
CID 65490546
ethane;phenylmethoxymethylbenzene
CID 90943549
dichloromethane;phenylmethoxymethylbenzene
CID 174530379
[4-[(4-iodophenyl)methyl]phenyl]-bis(2-methylphenyl)sulfanium
CID 172758929
acetic acid;phenylmethoxymethylbenzene
CID 175214238

Frequently Asked Questions

What is the IUPAC name of [4-[(4-iodophenyl)methoxymethyl]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[(4-iodophenyl)methoxymethyl]phenyl]-diphenylsulfanium (CID 165155213) is [4-[(4-iodophenyl)methoxymethyl]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[(4-iodophenyl)methoxymethyl]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[(4-iodophenyl)methoxymethyl]phenyl]-diphenylsulfanium is Ic1ccc(COCc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[(4-iodophenyl)methoxymethyl]phenyl]-diphenylsulfanium?
The InChIKey is MCUCQVHYRMUUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22IOS/c27-23-15-11-21(12-16-23)19-28-20-22-13-17-26(18-14-22)29(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-18H,19-20H2/q+1.
What are the key properties of [4-[(4-iodophenyl)methoxymethyl]phenyl]-diphenylsulfanium?
[4-[(4-iodophenyl)methoxymethyl]phenyl]-diphenylsulfanium has a molecular weight of 509.43 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-iodophenyl)methoxymethyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 165155213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).