2-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate

C26H21O3S+ — CID 169017852

IUPAC2-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
SMILESCC(C)(OC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)c1ccco1
InChIInChI=1S/C26H21O3S/c1-26(2,24-12-7-17-28-24)29-25(27)18-13-15-19(16-14-18)30-22-10-5-3-8-20(22)21-9-4-6-11-23(21)30/h3-17H,1-2H3/q+1
InChIKeyHMVNRDQXFKZANI-UHFFFAOYSA-N
MW413.52 g/mol
LogP7.42
Rot. Bonds4

About 2-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate

2-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate (PubChem CID 169017852) has the molecular formula C26H21O3S+ and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate.

Molecular Properties

Compound Name2-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
PubChem CID169017852
Molecular FormulaC26H21O3S+
Molecular Weight413.52 g/mol
Exact Mass413.12
IUPAC Name2-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
SMILESCC(C)(OC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)c1ccco1
InChIInChI=1S/C26H21O3S/c1-26(2,24-12-7-17-28-24)29-25(27)18-13-15-19(16-14-18)30-22-10-5-3-8-20(22)21-9-4-6-11-23(21)30/h3-17H,1-2H3/q+1
InChIKeyHMVNRDQXFKZANI-UHFFFAOYSA-N
XLogP7.42
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxyphenyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 169017118
2-(furan-2-yl)propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169017308
1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721859
2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 169017873
2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 164746435
2-(furan-2-yl)propan-2-yl 2-methylprop-2-enoate
CID 58734392
2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 169051053
2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721808
2-(furan-2-yl)propan-2-yl 3-methylbutanoate
CID 58845611
2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethyl acetate iodide
CID 87123706
2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017446
2-(furan-2-yl)-2-methoxypropanoic acid
CID 83827168

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate?
The IUPAC name of 2-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate (CID 169017852) is 2-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate.
What is the SMILES notation for 2-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate?
The canonical SMILES for 2-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate is CC(C)(OC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)c1ccco1.
What is the InChIKey of 2-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate?
The InChIKey is HMVNRDQXFKZANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21O3S/c1-26(2,24-12-7-17-28-24)29-25(27)18-13-15-19(16-14-18)30-22-10-5-3-8-20(22)21-9-4-6-11-23(21)30/h3-17H,1-2H3/q+1.
What are the key properties of 2-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate?
2-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate has a molecular weight of 413.52 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate is sourced from PubChem (CID 169017852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).