2-(3-hydroxyphenyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate

C28H23O3S+ — CID 169017118

IUPAC2-(3-hydroxyphenyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
SMILESCC(C)(OC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)c1cccc(O)c1
InChIInChI=1S/C28H22O3S/c1-28(2,20-8-7-9-21(29)18-20)31-27(30)19-14-16-22(17-15-19)32-25-12-5-3-10-23(25)24-11-4-6-13-26(24)32/h3-18H,1-2H3/p+1
InChIKeyMLLPFPCDSOZVKN-UHFFFAOYSA-O
MW439.56 g/mol
LogP7.53
Rot. Bonds4

About 2-(3-hydroxyphenyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate

2-(3-hydroxyphenyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate (PubChem CID 169017118) has the molecular formula C28H23O3S+ and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
PubChem CID169017118
Molecular FormulaC28H23O3S+
Molecular Weight439.56 g/mol
Exact Mass439.14
IUPAC Name2-(3-hydroxyphenyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
SMILESCC(C)(OC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)c1cccc(O)c1
InChIInChI=1S/C28H22O3S/c1-28(2,20-8-7-9-21(29)18-20)31-27(30)19-14-16-22(17-15-19)32-25-12-5-3-10-23(25)24-11-4-6-13-26(24)32/h3-18H,1-2H3/p+1
InChIKeyMLLPFPCDSOZVKN-UHFFFAOYSA-O
XLogP7.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 57.53
H-Bond Donors ≤ 51
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-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 169017852
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
1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721859
methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate
CID 171589717
methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate
CID 171589669
2-cyanoethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721808
2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 169051053
3-(2-hydroperoxypropan-2-yl)phenol
CID 14576497
methyl 5-dibenzothiophen-5-ium-5-yl-2-fluorobenzoate
CID 171721968
2-[4-(trifluoromethyl)phenyl]propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169017540
[3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017864

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate?
The IUPAC name of 2-(3-hydroxyphenyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate (CID 169017118) is 2-(3-hydroxyphenyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate.
What is the SMILES notation for 2-(3-hydroxyphenyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate?
The canonical SMILES for 2-(3-hydroxyphenyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate is CC(C)(OC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)c1cccc(O)c1.
What is the InChIKey of 2-(3-hydroxyphenyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate?
The InChIKey is MLLPFPCDSOZVKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H22O3S/c1-28(2,20-8-7-9-21(29)18-20)31-27(30)19-14-16-22(17-15-19)32-25-12-5-3-10-23(25)24-11-4-6-13-26(24)32/h3-18H,1-2H3/p+1.
What are the key properties of 2-(3-hydroxyphenyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate?
2-(3-hydroxyphenyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate has a molecular weight of 439.56 g/mol, XLogP of 7.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate is sourced from PubChem (CID 169017118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).