ethyl 2-phenylsulfanyl-4-(trifluoromethyl)benzoate

C16H13F3O2S — CID 139993077

IUPACethyl 2-phenylsulfanyl-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)cc1Sc1ccccc1
InChIInChI=1S/C16H13F3O2S/c1-2-21-15(20)13-9-8-11(16(17,18)19)10-14(13)22-12-6-4-3-5-7-12/h3-10H,2H2,1H3
InChIKeyUFQWNIJNBCDGMF-UHFFFAOYSA-N
MW326.34 g/mol
LogP5.03
Rot. Bonds4

About ethyl 2-phenylsulfanyl-4-(trifluoromethyl)benzoate

ethyl 2-phenylsulfanyl-4-(trifluoromethyl)benzoate (PubChem CID 139993077) has the molecular formula C16H13F3O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is ethyl 2-phenylsulfanyl-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-phenylsulfanyl-4-(trifluoromethyl)benzoate
PubChem CID139993077
Molecular FormulaC16H13F3O2S
Molecular Weight326.34 g/mol
Exact Mass326.06
IUPAC Nameethyl 2-phenylsulfanyl-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)cc1Sc1ccccc1
InChIInChI=1S/C16H13F3O2S/c1-2-21-15(20)13-9-8-11(16(17,18)19)10-14(13)22-12-6-4-3-5-7-12/h3-10H,2H2,1H3
InChIKeyUFQWNIJNBCDGMF-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.34
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenylsulfanyl-4-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-phenylsulfanyl-4-(trifluoromethyl)benzoate (CID 139993077) is ethyl 2-phenylsulfanyl-4-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-phenylsulfanyl-4-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-phenylsulfanyl-4-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(C(F)(F)F)cc1Sc1ccccc1.
What is the InChIKey of ethyl 2-phenylsulfanyl-4-(trifluoromethyl)benzoate?
The InChIKey is UFQWNIJNBCDGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2S/c1-2-21-15(20)13-9-8-11(16(17,18)19)10-14(13)22-12-6-4-3-5-7-12/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-phenylsulfanyl-4-(trifluoromethyl)benzoate?
ethyl 2-phenylsulfanyl-4-(trifluoromethyl)benzoate has a molecular weight of 326.34 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenylsulfanyl-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 139993077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).