methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate

C16H13F3O2S — CID 2780639

IUPACmethyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H13F3O2S/c1-21-15(20)12-5-2-4-11(8-12)10-22-14-7-3-6-13(9-14)16(17,18)19/h2-9H,10H2,1H3
InChIKeyXBTPPDFBUNUWMA-UHFFFAOYSA-N
MW326.34 g/mol
LogP4.78
Rot. Bonds4

About methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate

methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate (PubChem CID 2780639) has the molecular formula C16H13F3O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
PubChem CID2780639
Molecular FormulaC16H13F3O2S
Molecular Weight326.34 g/mol
Exact Mass326.06
IUPAC Namemethyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H13F3O2S/c1-21-15(20)12-5-2-4-11(8-12)10-22-14-7-3-6-13(9-14)16(17,18)19/h2-9H,10H2,1H3
InChIKeyXBTPPDFBUNUWMA-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 138972698
methyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate
CID 68684094
methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate
CID 121005395
methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 79629435
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 43378316
methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate
CID 79143786
methyl 3-[[4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 129068578
4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid
CID 79139166
methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate
CID 69486449
methyl 3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]benzoate
CID 47095493
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate
CID 172616143

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate (CID 2780639) is methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate?
The InChIKey is XBTPPDFBUNUWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2S/c1-21-15(20)12-5-2-4-11(8-12)10-22-14-7-3-6-13(9-14)16(17,18)19/h2-9H,10H2,1H3.
What are the key properties of methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate?
methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate has a molecular weight of 326.34 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 2780639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).