dibenzyl-(3-chloro-4-hydroxyphenyl)sulfanium

C20H18ClOS+ — CID 22988987

IUPACdibenzyl-(3-chloro-4-hydroxyphenyl)sulfanium
SMILESOc1ccc([S+](Cc2ccccc2)Cc2ccccc2)cc1Cl
InChIInChI=1S/C20H17ClOS/c21-19-13-18(11-12-20(19)22)23(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-13H,14-15H2/p+1
InChIKeyORTAMOVTOIEXLJ-UHFFFAOYSA-O
MW341.88 g/mol
LogP5.42
Rot. Bonds5

About dibenzyl-(3-chloro-4-hydroxyphenyl)sulfanium

dibenzyl-(3-chloro-4-hydroxyphenyl)sulfanium (PubChem CID 22988987) has the molecular formula C20H18ClOS+ and a molecular weight of 341.88 g/mol. Its IUPAC name is dibenzyl-(3-chloro-4-hydroxyphenyl)sulfanium.

Molecular Properties

Compound Namedibenzyl-(3-chloro-4-hydroxyphenyl)sulfanium
PubChem CID22988987
Molecular FormulaC20H18ClOS+
Molecular Weight341.88 g/mol
Exact Mass341.08
IUPAC Namedibenzyl-(3-chloro-4-hydroxyphenyl)sulfanium
SMILESOc1ccc([S+](Cc2ccccc2)Cc2ccccc2)cc1Cl
InChIInChI=1S/C20H17ClOS/c21-19-13-18(11-12-20(19)22)23(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-13H,14-15H2/p+1
InChIKeyORTAMOVTOIEXLJ-UHFFFAOYSA-O
XLogP5.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.88
LogP ≤ 55.42
H-Bond Donors ≤ 51
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 dibenzyl-(3-chloro-4-hydroxyphenyl)sulfanium?
The IUPAC name of dibenzyl-(3-chloro-4-hydroxyphenyl)sulfanium (CID 22988987) is dibenzyl-(3-chloro-4-hydroxyphenyl)sulfanium.
What is the SMILES notation for dibenzyl-(3-chloro-4-hydroxyphenyl)sulfanium?
The canonical SMILES for dibenzyl-(3-chloro-4-hydroxyphenyl)sulfanium is Oc1ccc([S+](Cc2ccccc2)Cc2ccccc2)cc1Cl.
What is the InChIKey of dibenzyl-(3-chloro-4-hydroxyphenyl)sulfanium?
The InChIKey is ORTAMOVTOIEXLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17ClOS/c21-19-13-18(11-12-20(19)22)23(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-13H,14-15H2/p+1.
What are the key properties of dibenzyl-(3-chloro-4-hydroxyphenyl)sulfanium?
dibenzyl-(3-chloro-4-hydroxyphenyl)sulfanium has a molecular weight of 341.88 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl-(3-chloro-4-hydroxyphenyl)sulfanium is sourced from PubChem (CID 22988987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).