2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate

C22H19O3S+ — CID 164746435

IUPAC2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
SMILESCOCCOC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C22H19O3S/c1-24-14-15-25-22(23)16-10-12-17(13-11-16)26-20-8-4-2-6-18(20)19-7-3-5-9-21(19)26/h2-13H,14-15H2,1H3/q+1
InChIKeyNJZMXJOMTXSLRD-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.53
Rot. Bonds5

About 2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate

2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate (PubChem CID 164746435) has the molecular formula C22H19O3S+ and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate.

Molecular Properties

Compound Name2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
PubChem CID164746435
Molecular FormulaC22H19O3S+
Molecular Weight363.46 g/mol
Exact Mass363.10
IUPAC Name2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
SMILESCOCCOC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C22H19O3S/c1-24-14-15-25-22(23)16-10-12-17(13-11-16)26-20-8-4-2-6-18(20)19-7-3-5-9-21(19)26/h2-13H,14-15H2,1H3/q+1
InChIKeyNJZMXJOMTXSLRD-UHFFFAOYSA-N
XLogP5.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721808
azane;2-methoxyethyl benzoate
CID 174560204
2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethyl acetate iodide
CID 87123706
1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721859
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate
CID 171589717
2-methoxyethyl 4-benzoyloxybenzoate
CID 17162027
2-methoxyethyl 4-ethenylbenzoate
CID 58960727
2-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 169017852
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 158057497
4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 158601730
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate?
The IUPAC name of 2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate (CID 164746435) is 2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate.
What is the SMILES notation for 2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate?
The canonical SMILES for 2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate is COCCOC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate?
The InChIKey is NJZMXJOMTXSLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19O3S/c1-24-14-15-25-22(23)16-10-12-17(13-11-16)26-20-8-4-2-6-18(20)19-7-3-5-9-21(19)26/h2-13H,14-15H2,1H3/q+1.
What are the key properties of 2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate?
2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate has a molecular weight of 363.46 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate is sourced from PubChem (CID 164746435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).