5-[4-(methoxymethyl)phenyl]dibenzothiophen-5-ium

C20H17OS+ — CID 58711349

IUPAC5-[4-(methoxymethyl)phenyl]dibenzothiophen-5-ium
SMILESCOCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H17OS/c1-21-14-15-10-12-16(13-11-15)22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-13H,14H2,1H3/q+1
InChIKeyYJPYMXPSNLLLAB-UHFFFAOYSA-N
MW305.42 g/mol
LogP5.88
Rot. Bonds3

About 5-[4-(methoxymethyl)phenyl]dibenzothiophen-5-ium

5-[4-(methoxymethyl)phenyl]dibenzothiophen-5-ium (PubChem CID 58711349) has the molecular formula C20H17OS+ and a molecular weight of 305.42 g/mol. Its IUPAC name is 5-[4-(methoxymethyl)phenyl]dibenzothiophen-5-ium.

Molecular Properties

Compound Name5-[4-(methoxymethyl)phenyl]dibenzothiophen-5-ium
PubChem CID58711349
Molecular FormulaC20H17OS+
Molecular Weight305.42 g/mol
Exact Mass305.10
IUPAC Name5-[4-(methoxymethyl)phenyl]dibenzothiophen-5-ium
SMILESCOCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H17OS/c1-21-14-15-10-12-16(13-11-15)22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-13H,14H2,1H3/q+1
InChIKeyYJPYMXPSNLLLAB-UHFFFAOYSA-N
XLogP5.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.42
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(methoxymethyl)phenyl]dibenzothiophen-5-ium?
The IUPAC name of 5-[4-(methoxymethyl)phenyl]dibenzothiophen-5-ium (CID 58711349) is 5-[4-(methoxymethyl)phenyl]dibenzothiophen-5-ium.
What is the SMILES notation for 5-[4-(methoxymethyl)phenyl]dibenzothiophen-5-ium?
The canonical SMILES for 5-[4-(methoxymethyl)phenyl]dibenzothiophen-5-ium is COCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 5-[4-(methoxymethyl)phenyl]dibenzothiophen-5-ium?
The InChIKey is YJPYMXPSNLLLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17OS/c1-21-14-15-10-12-16(13-11-15)22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-13H,14H2,1H3/q+1.
What are the key properties of 5-[4-(methoxymethyl)phenyl]dibenzothiophen-5-ium?
5-[4-(methoxymethyl)phenyl]dibenzothiophen-5-ium has a molecular weight of 305.42 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(methoxymethyl)phenyl]dibenzothiophen-5-ium is sourced from PubChem (CID 58711349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).