[2-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate

C16H13F3O2S — CID 91721098

IUPAC[2-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C16H13F3O2S/c1-22-14-9-5-3-7-12(14)15(20)21-10-11-6-2-4-8-13(11)16(17,18)19/h2-9H,10H2,1H3
InChIKeyYYCQICSBJFLGGR-UHFFFAOYSA-N
MW326.34 g/mol
LogP4.78
Rot. Bonds4

About [2-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate

[2-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate (PubChem CID 91721098) has the molecular formula C16H13F3O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate
PubChem CID91721098
Molecular FormulaC16H13F3O2S
Molecular Weight326.34 g/mol
Exact Mass326.06
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C16H13F3O2S/c1-22-14-9-5-3-7-12(14)15(20)21-10-11-6-2-4-8-13(11)16(17,18)19/h2-9H,10H2,1H3
InChIKeyYYCQICSBJFLGGR-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

Benzoic acid, 2-(methylthio)-, methyl ester
CID 279586
Benzoic acid, 2-(trifluoromethyl)-, ethyl ester
CID 521815
Mls002667962
CID 245826
(3Z)-3-[(4-methylsulfanylphenyl)methylene]isobenzofuran-1-one
CID 15959074
Methyl 2-[(2-methoxy-2-oxoethyl)thio]benzoate
CID 223910
methyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
CID 9799643
(2-Ethoxycarbonylphenyl)-octadecyl-propylsulfanium
CID 4581100
2-[4-(4-Trifluoromethyl-benzyloxycarbonylmethyl)-phenylsulfanylmethyl]-benzoic acid
CID 58119468
2-{4-[2-(4-Trifluoromethyl-phenyl)-acetoxymethyl]-phenylsulfanylmethyl}-benzoic acid
CID 58119470
2-[[4-[2-Oxo-2-[2-[2-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid
CID 66865007
Methyl 3-((phenylthio)methyl)benzoate
CID 15664721
Methyl 2-{[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]thio}benzoate
CID 2826069

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate (CID 91721098) is [2-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCc1ccccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate?
The InChIKey is YYCQICSBJFLGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2S/c1-22-14-9-5-3-7-12(14)15(20)21-10-11-6-2-4-8-13(11)16(17,18)19/h2-9H,10H2,1H3.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate?
[2-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate 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 [2-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate is sourced from PubChem (CID 91721098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).