methyl 4-fluoro-2-[[2-(methylsulfanylmethyl)phenyl]methyl]benzoate

C17H17FO2S — CID 54412677

IUPACmethyl 4-fluoro-2-[[2-(methylsulfanylmethyl)phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(F)cc1Cc1ccccc1CSC
InChIInChI=1S/C17H17FO2S/c1-20-17(19)16-8-7-15(18)10-14(16)9-12-5-3-4-6-13(12)11-21-2/h3-8,10H,9,11H2,1-2H3
InChIKeyVVFNBGSTYHNXJW-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.07
Rot. Bonds5

About methyl 4-fluoro-2-[[2-(methylsulfanylmethyl)phenyl]methyl]benzoate

methyl 4-fluoro-2-[[2-(methylsulfanylmethyl)phenyl]methyl]benzoate (PubChem CID 54412677) has the molecular formula C17H17FO2S and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 4-fluoro-2-[[2-(methylsulfanylmethyl)phenyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[[2-(methylsulfanylmethyl)phenyl]methyl]benzoate
PubChem CID54412677
Molecular FormulaC17H17FO2S
Molecular Weight304.39 g/mol
Exact Mass304.09
IUPAC Namemethyl 4-fluoro-2-[[2-(methylsulfanylmethyl)phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(F)cc1Cc1ccccc1CSC
InChIInChI=1S/C17H17FO2S/c1-20-17(19)16-8-7-15(18)10-14(16)9-12-5-3-4-6-13(12)11-21-2/h3-8,10H,9,11H2,1-2H3
InChIKeyVVFNBGSTYHNXJW-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl o-benzoylbenzoate
CID 11816
Dimethyl diphenate
CID 138592
Methyl 2-[(4-hydroxy-2-oxo-6-phenyl-pyran-3-yl)sulfanylmethyl]benzoate
CID 54720007
2-Methylbenzoic Anhydride
CID 136405
mtFabH inhibitor, 39
CID 136193065
Methyl 2'-fluoro-1,1'-biphenyl-4-carboxylate
CID 715052
Methyl biphenyl-2-carboxylate
CID 9920766
Methyl 4'-fluoro-1,1'-biphenyl-4-carboxylate
CID 1394448
3-[(2-Isobutoxycarbonyl)benzylthio]-4-hydroxy-6-phenylpyran-2-one
CID 54717252
Isopropyl 2-[(4-hydroxy-2-oxo-6-phenyl-pyran-3-yl)sulfanylmethyl]benzoate
CID 54720008
Methyl 3-((phenylthio)methyl)benzoate
CID 15664721
(1,1'-Biphenyl)-2-carboxylic acid, 4'-methyl-, methyl ester
CID 1393873

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[[2-(methylsulfanylmethyl)phenyl]methyl]benzoate?
The IUPAC name of methyl 4-fluoro-2-[[2-(methylsulfanylmethyl)phenyl]methyl]benzoate (CID 54412677) is methyl 4-fluoro-2-[[2-(methylsulfanylmethyl)phenyl]methyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-2-[[2-(methylsulfanylmethyl)phenyl]methyl]benzoate?
The canonical SMILES for methyl 4-fluoro-2-[[2-(methylsulfanylmethyl)phenyl]methyl]benzoate is COC(=O)c1ccc(F)cc1Cc1ccccc1CSC.
What is the InChIKey of methyl 4-fluoro-2-[[2-(methylsulfanylmethyl)phenyl]methyl]benzoate?
The InChIKey is VVFNBGSTYHNXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2S/c1-20-17(19)16-8-7-15(18)10-14(16)9-12-5-3-4-6-13(12)11-21-2/h3-8,10H,9,11H2,1-2H3.
What are the key properties of methyl 4-fluoro-2-[[2-(methylsulfanylmethyl)phenyl]methyl]benzoate?
methyl 4-fluoro-2-[[2-(methylsulfanylmethyl)phenyl]methyl]benzoate has a molecular weight of 304.39 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[[2-(methylsulfanylmethyl)phenyl]methyl]benzoate is sourced from PubChem (CID 54412677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).