methyl 3-fluoro-5-(2-phenylethylsulfanyl)benzoate

C16H15FO2S — CID 155206792

IUPACmethyl 3-fluoro-5-(2-phenylethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(F)cc(SCCc2ccccc2)c1
InChIInChI=1S/C16H15FO2S/c1-19-16(18)13-9-14(17)11-15(10-13)20-8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3
InChIKeyWTBSXUUXJGZLPQ-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.95
Rot. Bonds5

About methyl 3-fluoro-5-(2-phenylethylsulfanyl)benzoate

methyl 3-fluoro-5-(2-phenylethylsulfanyl)benzoate (PubChem CID 155206792) has the molecular formula C16H15FO2S and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 3-fluoro-5-(2-phenylethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-(2-phenylethylsulfanyl)benzoate
PubChem CID155206792
Molecular FormulaC16H15FO2S
Molecular Weight290.36 g/mol
Exact Mass290.08
IUPAC Namemethyl 3-fluoro-5-(2-phenylethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(F)cc(SCCc2ccccc2)c1
InChIInChI=1S/C16H15FO2S/c1-19-16(18)13-9-14(17)11-15(10-13)20-8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3
InChIKeyWTBSXUUXJGZLPQ-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3,5-difluorobenzoate
CID 2775360
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
methyl 3-(benzhydrylamino)-5-fluorobenzoate
CID 151322531
methyl 4-(2-phenylethylamino)benzoate
CID 43217242
methyl 3-ethyl-5-ethylsulfanylbenzoate
CID 91876272
methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride
CID 129319989
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731
methyl 3-fluorobenzoate
CID 521184
4-(2-phenylsulfanylethyl)benzoic acid
CID 22986814
methyl 3-fluoro-5-propan-2-ylbenzoate
CID 103186417
methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate
CID 137376001
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-(2-phenylethylsulfanyl)benzoate?
The IUPAC name of methyl 3-fluoro-5-(2-phenylethylsulfanyl)benzoate (CID 155206792) is methyl 3-fluoro-5-(2-phenylethylsulfanyl)benzoate.
What is the SMILES notation for methyl 3-fluoro-5-(2-phenylethylsulfanyl)benzoate?
The canonical SMILES for methyl 3-fluoro-5-(2-phenylethylsulfanyl)benzoate is COC(=O)c1cc(F)cc(SCCc2ccccc2)c1.
What is the InChIKey of methyl 3-fluoro-5-(2-phenylethylsulfanyl)benzoate?
The InChIKey is WTBSXUUXJGZLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO2S/c1-19-16(18)13-9-14(17)11-15(10-13)20-8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3.
What are the key properties of methyl 3-fluoro-5-(2-phenylethylsulfanyl)benzoate?
methyl 3-fluoro-5-(2-phenylethylsulfanyl)benzoate has a molecular weight of 290.36 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-(2-phenylethylsulfanyl)benzoate is sourced from PubChem (CID 155206792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).