2-bromo-5-(4-chlorophenyl)dibenzothiophen-5-ium

C18H11BrClS+ — CID 58952809

IUPAC2-bromo-5-(4-chlorophenyl)dibenzothiophen-5-ium
SMILESClc1ccc(-[s+]2c3ccccc3c3cc(Br)ccc32)cc1
InChIInChI=1S/C18H11BrClS/c19-12-5-10-18-16(11-12)15-3-1-2-4-17(15)21(18)14-8-6-13(20)7-9-14/h1-11H/q+1
InChIKeyADZHFLTWJXSUIR-UHFFFAOYSA-N
MW374.71 g/mol
LogP7.15
Rot. Bonds1

About 2-bromo-5-(4-chlorophenyl)dibenzothiophen-5-ium

2-bromo-5-(4-chlorophenyl)dibenzothiophen-5-ium (PubChem CID 58952809) has the molecular formula C18H11BrClS+ and a molecular weight of 374.71 g/mol. Its IUPAC name is 2-bromo-5-(4-chlorophenyl)dibenzothiophen-5-ium.

Molecular Properties

Compound Name2-bromo-5-(4-chlorophenyl)dibenzothiophen-5-ium
PubChem CID58952809
Molecular FormulaC18H11BrClS+
Molecular Weight374.71 g/mol
Exact Mass372.94
IUPAC Name2-bromo-5-(4-chlorophenyl)dibenzothiophen-5-ium
SMILESClc1ccc(-[s+]2c3ccccc3c3cc(Br)ccc32)cc1
InChIInChI=1S/C18H11BrClS/c19-12-5-10-18-16(11-12)15-3-1-2-4-17(15)21(18)14-8-6-13(20)7-9-14/h1-11H/q+1
InChIKeyADZHFLTWJXSUIR-UHFFFAOYSA-N
XLogP7.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.71
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,8-dibromo-5-(4-chlorophenyl)dibenzothiophen-5-ium
CID 58952760
2,8-dibromo-5-(4-methylphenyl)dibenzothiophen-5-ium hexafluorophosphate
CID 162318846
1-bromo-4-chlorobenzene
CID 7806
1-bromo-4-[4-(4-chlorophenyl)phenyl]benzene
CID 151204294
1-bromo-3-[4-(4-chlorophenyl)phenyl]benzene
CID 71132921
1-bromo-3-chlorobenzene;chlorobenzene
CID 70518060
2-bromo-9,10-diphenylanthracene
CID 22247163
5-bromo-3-(4-chlorophenyl)-1H-indole
CID 132595154
N-[(5-bromo-2-fluorophenyl)methyl]-4-chlorophthalazin-1-amine
CID 106194292
2-bromo-7-chlorophenanthrene
CID 177099004
5-bromo-1-[(4-chlorophenyl)methyl]-3-iodoindole
CID 102364490
5-(4-fluorophenyl)-2,8-diiododibenzothiophen-5-ium
CID 163823538

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-chlorophenyl)dibenzothiophen-5-ium?
The IUPAC name of 2-bromo-5-(4-chlorophenyl)dibenzothiophen-5-ium (CID 58952809) is 2-bromo-5-(4-chlorophenyl)dibenzothiophen-5-ium.
What is the SMILES notation for 2-bromo-5-(4-chlorophenyl)dibenzothiophen-5-ium?
The canonical SMILES for 2-bromo-5-(4-chlorophenyl)dibenzothiophen-5-ium is Clc1ccc(-[s+]2c3ccccc3c3cc(Br)ccc32)cc1.
What is the InChIKey of 2-bromo-5-(4-chlorophenyl)dibenzothiophen-5-ium?
The InChIKey is ADZHFLTWJXSUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClS/c19-12-5-10-18-16(11-12)15-3-1-2-4-17(15)21(18)14-8-6-13(20)7-9-14/h1-11H/q+1.
What are the key properties of 2-bromo-5-(4-chlorophenyl)dibenzothiophen-5-ium?
2-bromo-5-(4-chlorophenyl)dibenzothiophen-5-ium has a molecular weight of 374.71 g/mol, XLogP of 7.15, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-chlorophenyl)dibenzothiophen-5-ium is sourced from PubChem (CID 58952809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).