2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate

C29H27O2S+ — CID 169017873

IUPAC2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
SMILESCC(C)(OC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)C1CC2C=CC1C2
InChIInChI=1S/C29H27O2S/c1-29(2,25-18-19-11-12-21(25)17-19)31-28(30)20-13-15-22(16-14-20)32-26-9-5-3-7-23(26)24-8-4-6-10-27(24)32/h3-16,19,21,25H,17-18H2,1-2H3/q+1
InChIKeyRUDRLLXNXKVUTF-UHFFFAOYSA-N
MW439.60 g/mol
LogP7.88
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate

2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate (PubChem CID 169017873) has the molecular formula C29H27O2S+ and a molecular weight of 439.60 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
PubChem CID169017873
Molecular FormulaC29H27O2S+
Molecular Weight439.60 g/mol
Exact Mass439.17
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
SMILESCC(C)(OC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)C1CC2C=CC1C2
InChIInChI=1S/C29H27O2S/c1-29(2,25-18-19-11-12-21(25)17-19)31-28(30)20-13-15-22(16-14-20)32-26-9-5-3-7-23(26)24-8-4-6-10-27(24)32/h3-16,19,21,25H,17-18H2,1-2H3/q+1
InChIKeyRUDRLLXNXKVUTF-UHFFFAOYSA-N
XLogP7.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate (CID 169017873) is 2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate is CC(C)(OC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)C1CC2C=CC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate?
The InChIKey is RUDRLLXNXKVUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27O2S/c1-29(2,25-18-19-11-12-21(25)17-19)31-28(30)20-13-15-22(16-14-20)32-26-9-5-3-7-23(26)24-8-4-6-10-27(24)32/h3-16,19,21,25H,17-18H2,1-2H3/q+1.
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate?
2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate has a molecular weight of 439.60 g/mol, XLogP of 7.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate is sourced from PubChem (CID 169017873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).