ethyl 4-(trifluoromethylsulfanyl)benzoate

C10H9F3O2S — CID 21439337

IUPACethyl 4-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H9F3O2S/c1-2-15-9(14)7-3-5-8(6-4-7)16-10(11,12)13/h3-6H,2H2,1H3
InChIKeyYRECGHGSGTZAEJ-UHFFFAOYSA-N
MW250.24 g/mol
LogP3.48
Rot. Bonds3

About ethyl 4-(trifluoromethylsulfanyl)benzoate

ethyl 4-(trifluoromethylsulfanyl)benzoate (PubChem CID 21439337) has the molecular formula C10H9F3O2S and a molecular weight of 250.24 g/mol. Its IUPAC name is ethyl 4-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(trifluoromethylsulfanyl)benzoate
PubChem CID21439337
Molecular FormulaC10H9F3O2S
Molecular Weight250.24 g/mol
Exact Mass250.03
IUPAC Nameethyl 4-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H9F3O2S/c1-2-15-9(14)7-3-5-8(6-4-7)16-10(11,12)13/h3-6H,2H2,1H3
InChIKeyYRECGHGSGTZAEJ-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of ethyl 4-(trifluoromethylsulfanyl)benzoate (CID 21439337) is ethyl 4-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for ethyl 4-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for ethyl 4-(trifluoromethylsulfanyl)benzoate is CCOC(=O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of ethyl 4-(trifluoromethylsulfanyl)benzoate?
The InChIKey is YRECGHGSGTZAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2S/c1-2-15-9(14)7-3-5-8(6-4-7)16-10(11,12)13/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-(trifluoromethylsulfanyl)benzoate?
ethyl 4-(trifluoromethylsulfanyl)benzoate has a molecular weight of 250.24 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 21439337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).