[3-acetyloxy-1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate

C23H15F3O4S — CID 25269303

IUPAC[3-acetyloxy-1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate
SMILESCC(=O)Oc1c(OC(C)=O)c(-c2ccccc2)c2c(sc3ccccc32)c1C(F)(F)F
InChIInChI=1S/C23H15F3O4S/c1-12(27)29-20-17(14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)31-22(18)19(23(24,25)26)21(20)30-13(2)28/h3-11H,1-2H3
InChIKeyNVTJDJLRZSHORB-UHFFFAOYSA-N
MW444.43 g/mol
LogP6.59
Rot. Bonds3

About [3-acetyloxy-1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate

[3-acetyloxy-1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate (PubChem CID 25269303) has the molecular formula C23H15F3O4S and a molecular weight of 444.43 g/mol. Its IUPAC name is [3-acetyloxy-1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate
PubChem CID25269303
Molecular FormulaC23H15F3O4S
Molecular Weight444.43 g/mol
Exact Mass444.06
IUPAC Name[3-acetyloxy-1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate
SMILESCC(=O)Oc1c(OC(C)=O)c(-c2ccccc2)c2c(sc3ccccc32)c1C(F)(F)F
InChIInChI=1S/C23H15F3O4S/c1-12(27)29-20-17(14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)31-22(18)19(23(24,25)26)21(20)30-13(2)28/h3-11H,1-2H3
InChIKeyNVTJDJLRZSHORB-UHFFFAOYSA-N
XLogP6.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[6-(trifluoromethyl)naphtho[3,2-b][1]benzothiol-11-yl]phenol
CID 174451142
2,2,2-trifluoro-1-(3-phenyl-1-benzothiophen-2-yl)ethanone
CID 132576562
(4-methyldibenzothiophen-3-yl) acetate
CID 59573083
1,4-diphenyldibenzothiophene
CID 145331773
(3-fluoro-1-benzothiophen-2-yl) hydrogen carbonate
CID 69364733
methyl 3-acetyloxy-1-benzothiophene-2-carboxylate
CID 90142342
[3-(hydroxymethyl)-1-phenyl-4-trimethylsilyldibenzothiophen-2-yl]methanol
CID 122391065
5-bromo-6-phenylnaphtho[2,1-b][1]benzothiole
CID 11165166
11-[3-(10-phenylanthracen-9-yl)phenyl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
CID 122427280
propyl 3-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 154301993
6-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine
CID 169280394
(2-tert-butyl-4,5-diphenylfuran-3-yl) acetate
CID 11336580

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate?
The IUPAC name of [3-acetyloxy-1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate (CID 25269303) is [3-acetyloxy-1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate.
What is the SMILES notation for [3-acetyloxy-1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate?
The canonical SMILES for [3-acetyloxy-1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate is CC(=O)Oc1c(OC(C)=O)c(-c2ccccc2)c2c(sc3ccccc32)c1C(F)(F)F.
What is the InChIKey of [3-acetyloxy-1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate?
The InChIKey is NVTJDJLRZSHORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3O4S/c1-12(27)29-20-17(14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)31-22(18)19(23(24,25)26)21(20)30-13(2)28/h3-11H,1-2H3.
What are the key properties of [3-acetyloxy-1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate?
[3-acetyloxy-1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate has a molecular weight of 444.43 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate is sourced from PubChem (CID 25269303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).