ethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate

C16H12F3IO2S — CID 91878079

IUPACethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(I)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H12F3IO2S/c1-2-22-15(21)13-8-7-12(9-14(13)16(17,18)19)23-11-5-3-10(20)4-6-11/h3-9H,2H2,1H3
InChIKeyMXTCVFPFTGVYAQ-UHFFFAOYSA-N
MW452.24 g/mol
LogP5.64
Rot. Bonds4

About ethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate

ethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate (PubChem CID 91878079) has the molecular formula C16H12F3IO2S and a molecular weight of 452.24 g/mol. Its IUPAC name is ethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate
PubChem CID91878079
Molecular FormulaC16H12F3IO2S
Molecular Weight452.24 g/mol
Exact Mass451.96
IUPAC Nameethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(I)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H12F3IO2S/c1-2-22-15(21)13-8-7-12(9-14(13)16(17,18)19)23-11-5-3-10(20)4-6-11/h3-9H,2H2,1H3
InChIKeyMXTCVFPFTGVYAQ-UHFFFAOYSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.24
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878069
ethyl 5-iodo-2-(trifluoromethyl)benzoate
CID 129319225
ethyl 4-hydroxy-5-iodo-2-(trifluoromethyl)benzoate
CID 11068370
4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 63515253
4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid
CID 91878772
ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate
CID 91878180
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877185
4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide
CID 43320980
4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 91879975
ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate
CID 91877556
ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878084

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate (CID 91878079) is ethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(Sc2ccc(I)cc2)cc1C(F)(F)F.
What is the InChIKey of ethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate?
The InChIKey is MXTCVFPFTGVYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3IO2S/c1-2-22-15(21)13-8-7-12(9-14(13)16(17,18)19)23-11-5-3-10(20)4-6-11/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate?
ethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate has a molecular weight of 452.24 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 91878079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).