ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate

C16H12BrF3O2S — CID 91877580

IUPACethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(Br)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C16H12BrF3O2S/c1-2-22-15(21)10-3-8-14(13(9-10)16(18,19)20)23-12-6-4-11(17)5-7-12/h3-9H,2H2,1H3
InChIKeyBZDNQGPUZCJDAC-UHFFFAOYSA-N
MW405.24 g/mol
LogP5.80
Rot. Bonds4

About ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate

ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate (PubChem CID 91877580) has the molecular formula C16H12BrF3O2S and a molecular weight of 405.24 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate
PubChem CID91877580
Molecular FormulaC16H12BrF3O2S
Molecular Weight405.24 g/mol
Exact Mass403.97
IUPAC Nameethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(Br)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C16H12BrF3O2S/c1-2-22-15(21)10-3-8-14(13(9-10)16(18,19)20)23-12-6-4-11(17)5-7-12/h3-9H,2H2,1H3
InChIKeyBZDNQGPUZCJDAC-UHFFFAOYSA-N
XLogP5.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.24
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene
CID 91877716
ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate
CID 169336860
ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878084
1-(4-bromophenyl)sulfanyl-4-methoxy-2-(trifluoromethyl)benzene
CID 91877399
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate
CID 91878089
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
4-(4-iodophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid
CID 91877871
4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
CID 18927332
ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3-(trifluoromethyl)benzoate
CID 73427439
ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate
CID 91877556
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate (CID 91877580) is ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(Sc2ccc(Br)cc2)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate?
The InChIKey is BZDNQGPUZCJDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3O2S/c1-2-22-15(21)10-3-8-14(13(9-10)16(18,19)20)23-12-6-4-11(17)5-7-12/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate?
ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate has a molecular weight of 405.24 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 91877580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).