methyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate

C16H13F3O2S — CID 75488208

IUPACmethyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(SC)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3O2S/c1-21-15(20)12-7-11(8-13(9-12)16(17,18)19)10-3-5-14(22-2)6-4-10/h3-9H,1-2H3
InChIKeyGETLQLLTNXIGQL-UHFFFAOYSA-N
MW326.34 g/mol
LogP4.88
Rot. Bonds3

About methyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate

methyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate (PubChem CID 75488208) has the molecular formula C16H13F3O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is methyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate
PubChem CID75488208
Molecular FormulaC16H13F3O2S
Molecular Weight326.34 g/mol
Exact Mass326.06
IUPAC Namemethyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(SC)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3O2S/c1-21-15(20)12-7-11(8-13(9-12)16(17,18)19)10-3-5-14(22-2)6-4-10/h3-9H,1-2H3
InChIKeyGETLQLLTNXIGQL-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate
CID 75488414
methyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate
CID 102301048
methyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate
CID 160898389
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134634001
3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
CID 53226200
methyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate
CID 171392128
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134633183
methyl 2-fluoro-6-[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 133089873

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate (CID 75488208) is methyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate is COC(=O)c1cc(-c2ccc(SC)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate?
The InChIKey is GETLQLLTNXIGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2S/c1-21-15(20)12-7-11(8-13(9-12)16(17,18)19)10-3-5-14(22-2)6-4-10/h3-9H,1-2H3.
What are the key properties of methyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate?
methyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate has a molecular weight of 326.34 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 75488208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).