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

C28H21F2O2S+ — CID 169016997

IUPAC2-(3,4-difluorophenyl)propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate
SMILESCC(C)(OC(=O)c1cccc(-[s+]2c3ccccc3c3ccccc32)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H21F2O2S/c1-28(2,19-14-15-23(29)24(30)17-19)32-27(31)18-8-7-9-20(16-18)33-25-12-5-3-10-21(25)22-11-4-6-13-26(22)33/h3-17H,1-2H3/q+1
InChIKeyLGLXVXHEVPFXCS-UHFFFAOYSA-N
MW459.54 g/mol
LogP8.10
Rot. Bonds4

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

2-(3,4-difluorophenyl)propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate (PubChem CID 169016997) has the molecular formula C28H21F2O2S+ and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate
PubChem CID169016997
Molecular FormulaC28H21F2O2S+
Molecular Weight459.54 g/mol
Exact Mass459.12
IUPAC Name2-(3,4-difluorophenyl)propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate
SMILESCC(C)(OC(=O)c1cccc(-[s+]2c3ccccc3c3ccccc32)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H21F2O2S/c1-28(2,19-14-15-23(29)24(30)17-19)32-27(31)18-8-7-9-20(16-18)33-25-12-5-3-10-21(25)22-11-4-6-13-26(22)33/h3-17H,1-2H3/q+1
InChIKeyLGLXVXHEVPFXCS-UHFFFAOYSA-N
XLogP8.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Phenyl-3-phenylsulfanyl-2-benzofuran-1-one
CID 231746
Methyl 2-{[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]thio}benzoate
CID 2826069
3-(4-Fluorophenyl)benzothieno[2,3-c]pyran-1-one
CID 42632134
3-(2-Fluorophenyl)benzothieno[2,3-c]pyran-1-one
CID 42632133
Ethyl 3-[4-fluoro-2-[3-(trifluoromethyl)benzyl]-1-benzothiophen-7-yl]benzoate
CID 67184725
Ethyl 3-(3-fluorophenyl)-1-benzothiophene-2-carboxylate
CID 132606279
(2R)-2-[2,2-bis(4-fluorophenyl)ethenyl]-2-phenyl-3,1-benzoxathiin-4-one
CID 168353708
2,2-Diphenyl-3,1-benzo-oxathian-4-one
CID 12934421
(1,1,1,3,3,3-Hexafluoro-2-phenylpropan-2-yl) 2-phenylsulfanylbenzoate
CID 423683
3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(4-methylphenyl)but-3-enyl]-2-benzofuran-1-one
CID 73057053
3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-phenylpent-4-enyl]-2-benzofuran-1-one
CID 73057659
methyl (E)-6-[1-[difluoro(phenylsulfanyl)methyl]-3-oxo-2-benzofuran-1-yl]hex-2-enoate
CID 73057944

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate?
The IUPAC name of 2-(3,4-difluorophenyl)propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate (CID 169016997) is 2-(3,4-difluorophenyl)propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate.
What is the SMILES notation for 2-(3,4-difluorophenyl)propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate?
The canonical SMILES for 2-(3,4-difluorophenyl)propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate is CC(C)(OC(=O)c1cccc(-[s+]2c3ccccc3c3ccccc32)c1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate?
The InChIKey is LGLXVXHEVPFXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2O2S/c1-28(2,19-14-15-23(29)24(30)17-19)32-27(31)18-8-7-9-20(16-18)33-25-12-5-3-10-21(25)22-11-4-6-13-26(22)33/h3-17H,1-2H3/q+1.
What are the key properties of 2-(3,4-difluorophenyl)propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate?
2-(3,4-difluorophenyl)propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate has a molecular weight of 459.54 g/mol, XLogP of 8.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate is sourced from PubChem (CID 169016997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).