ethyl 4-[4-(trifluoromethyl)phenyl]sulfanylbenzoate

C16H13F3O2S — CID 122373710

IUPACethyl 4-[4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F3O2S/c1-2-21-15(20)11-3-7-13(8-4-11)22-14-9-5-12(6-10-14)16(17,18)19/h3-10H,2H2,1H3
InChIKeyZDJVQHXOHKJAGW-UHFFFAOYSA-N
MW326.34 g/mol
LogP5.03
Rot. Bonds4

About ethyl 4-[4-(trifluoromethyl)phenyl]sulfanylbenzoate

ethyl 4-[4-(trifluoromethyl)phenyl]sulfanylbenzoate (PubChem CID 122373710) has the molecular formula C16H13F3O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is ethyl 4-[4-(trifluoromethyl)phenyl]sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(trifluoromethyl)phenyl]sulfanylbenzoate
PubChem CID122373710
Molecular FormulaC16H13F3O2S
Molecular Weight326.34 g/mol
Exact Mass326.06
IUPAC Nameethyl 4-[4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F3O2S/c1-2-21-15(20)11-3-7-13(8-4-11)22-14-9-5-12(6-10-14)16(17,18)19/h3-10H,2H2,1H3
InChIKeyZDJVQHXOHKJAGW-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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Related Compounds

MF-tricyclic
CID 127923
Methyl 4-sulfanylbenzoate
CID 237573
4-(Phenylthio)benzoic acid
CID 238598
Benzoic acid, 2-(methylthio)-, methyl ester
CID 279586
Methyl 4-(methylthio)benzoate
CID 123201
Mls002667962
CID 245826
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
2-Phenylthio-5-trifluoromethylbenzoic acid
CID 104231
Dimethyl 4,4'-sulphonyldibenzoate
CID 77583
Methyl 2-[(2-methoxy-2-oxoethyl)thio]benzoate
CID 223910
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
methyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
CID 9799643

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The IUPAC name of ethyl 4-[4-(trifluoromethyl)phenyl]sulfanylbenzoate (CID 122373710) is ethyl 4-[4-(trifluoromethyl)phenyl]sulfanylbenzoate.
What is the SMILES notation for ethyl 4-[4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The canonical SMILES for ethyl 4-[4-(trifluoromethyl)phenyl]sulfanylbenzoate is CCOC(=O)c1ccc(Sc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 4-[4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The InChIKey is ZDJVQHXOHKJAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2S/c1-2-21-15(20)11-3-7-13(8-4-11)22-14-9-5-12(6-10-14)16(17,18)19/h3-10H,2H2,1H3.
What are the key properties of ethyl 4-[4-(trifluoromethyl)phenyl]sulfanylbenzoate?
ethyl 4-[4-(trifluoromethyl)phenyl]sulfanylbenzoate 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 4-[4-(trifluoromethyl)phenyl]sulfanylbenzoate is sourced from PubChem (CID 122373710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).