[1-(4-dibenzothiophen-1-ylphenoxy)-2-methylprop-2-enylidene]oxidanium benzoate

C29H22O4S — CID 158554177

IUPAC[1-(4-dibenzothiophen-1-ylphenoxy)-2-methylprop-2-enylidene]oxidanium benzoate
SMILESO=C([O-])c1ccccc1.[H]/[O+]=C(/Oc1ccc(-c2cccc3sc4ccccc4c23)cc1)C(=C)C
InChIInChI=1S/C22H16O2S.C7H6O2/c1-14(2)22(23)24-16-12-10-15(11-13-16)17-7-5-9-20-21(17)18-6-3-4-8-19(18)25-20;8-7(9)6-4-2-1-3-5-6/h3-13H,1H2,2H3;1-5H,(H,8,9)
InChIKeyHQBQGADBWNHHSN-UHFFFAOYSA-N
MW466.56 g/mol
LogP6.23
Rot. Bonds4

About [1-(4-dibenzothiophen-1-ylphenoxy)-2-methylprop-2-enylidene]oxidanium benzoate

[1-(4-dibenzothiophen-1-ylphenoxy)-2-methylprop-2-enylidene]oxidanium benzoate (PubChem CID 158554177) has the molecular formula C29H22O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is [1-(4-dibenzothiophen-1-ylphenoxy)-2-methylprop-2-enylidene]oxidanium benzoate.

Molecular Properties

Compound Name[1-(4-dibenzothiophen-1-ylphenoxy)-2-methylprop-2-enylidene]oxidanium benzoate
PubChem CID158554177
Molecular FormulaC29H22O4S
Molecular Weight466.56 g/mol
Exact Mass466.12
IUPAC Name[1-(4-dibenzothiophen-1-ylphenoxy)-2-methylprop-2-enylidene]oxidanium benzoate
SMILESO=C([O-])c1ccccc1.[H]/[O+]=C(/Oc1ccc(-c2cccc3sc4ccccc4c23)cc1)C(=C)C
InChIInChI=1S/C22H16O2S.C7H6O2/c1-14(2)22(23)24-16-12-10-15(11-13-16)17-7-5-9-20-21(17)18-6-3-4-8-19(18)25-20;8-7(9)6-4-2-1-3-5-6/h3-13H,1H2,2H3;1-5H,(H,8,9)
InChIKeyHQBQGADBWNHHSN-UHFFFAOYSA-N
XLogP6.23
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-dibenzothiophen-1-ylphenyl) prop-2-enoate
CID 160873659
1-phenyldibenzothiophene;hydrobromide
CID 174679709
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
(4-dibenzothiophen-1-ylphenyl)methanamine
CID 153362309
1-(4-fluorophenyl)dibenzothiophene
CID 21111722
[4-[4-[4-(4-dibenzothiophen-4-yl-N-naphthalen-1-ylanilino)phenyl]-N-naphthalen-1-ylanilino]phenyl] 2-methylprop-2-enoate
CID 58058807
1-(4-triphenylen-2-ylphenyl)dibenzothiophene
CID 118231149
4-dibenzothiophen-1-yl-N-phenylaniline
CID 134240778
1-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397546
1-[4-(trifluoromethyl)phenyl]dibenzothiophene
CID 158974890
1-[4-(2,2-dimethylpropyl)phenyl]dibenzothiophene
CID 154989327
(4-dibenzofuran-4-ylphenyl) 2-methylprop-2-enoate
CID 67087505

Frequently Asked Questions

What is the IUPAC name of [1-(4-dibenzothiophen-1-ylphenoxy)-2-methylprop-2-enylidene]oxidanium benzoate?
The IUPAC name of [1-(4-dibenzothiophen-1-ylphenoxy)-2-methylprop-2-enylidene]oxidanium benzoate (CID 158554177) is [1-(4-dibenzothiophen-1-ylphenoxy)-2-methylprop-2-enylidene]oxidanium benzoate.
What is the SMILES notation for [1-(4-dibenzothiophen-1-ylphenoxy)-2-methylprop-2-enylidene]oxidanium benzoate?
The canonical SMILES for [1-(4-dibenzothiophen-1-ylphenoxy)-2-methylprop-2-enylidene]oxidanium benzoate is O=C([O-])c1ccccc1.[H]/[O+]=C(/Oc1ccc(-c2cccc3sc4ccccc4c23)cc1)C(=C)C.
What is the InChIKey of [1-(4-dibenzothiophen-1-ylphenoxy)-2-methylprop-2-enylidene]oxidanium benzoate?
The InChIKey is HQBQGADBWNHHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O2S.C7H6O2/c1-14(2)22(23)24-16-12-10-15(11-13-16)17-7-5-9-20-21(17)18-6-3-4-8-19(18)25-20;8-7(9)6-4-2-1-3-5-6/h3-13H,1H2,2H3;1-5H,(H,8,9).
What are the key properties of [1-(4-dibenzothiophen-1-ylphenoxy)-2-methylprop-2-enylidene]oxidanium benzoate?
[1-(4-dibenzothiophen-1-ylphenoxy)-2-methylprop-2-enylidene]oxidanium benzoate has a molecular weight of 466.56 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-dibenzothiophen-1-ylphenoxy)-2-methylprop-2-enylidene]oxidanium benzoate is sourced from PubChem (CID 158554177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).