methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate

C15H12F2O2S — CID 103749703

IUPACmethyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2cccc(F)c2)cc1F
InChIInChI=1S/C15H12F2O2S/c1-19-15(18)13-6-5-10(7-14(13)17)9-20-12-4-2-3-11(16)8-12/h2-8H,9H2,1H3
InChIKeyGYUNJFNYBFBWGQ-UHFFFAOYSA-N
MW294.32 g/mol
LogP4.04
Rot. Bonds4

About methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate

methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate (PubChem CID 103749703) has the molecular formula C15H12F2O2S and a molecular weight of 294.32 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate
PubChem CID103749703
Molecular FormulaC15H12F2O2S
Molecular Weight294.32 g/mol
Exact Mass294.05
IUPAC Namemethyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2cccc(F)c2)cc1F
InChIInChI=1S/C15H12F2O2S/c1-19-15(18)13-6-5-10(7-14(13)17)9-20-12-4-2-3-11(16)8-12/h2-8H,9H2,1H3
InChIKeyGYUNJFNYBFBWGQ-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate
CID 103749686
methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698550
methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698679
methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698636
methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698716
1,2-difluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzene
CID 91657909
methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate
CID 106698746
methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate
CID 106698616
methyl 2-fluoro-4-(3-fluorophenyl)benzoate
CID 75488480
methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 103749395
methyl 2-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 113254544
methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate
CID 103749651

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate (CID 103749703) is methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2cccc(F)c2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate?
The InChIKey is GYUNJFNYBFBWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O2S/c1-19-15(18)13-6-5-10(7-14(13)17)9-20-12-4-2-3-11(16)8-12/h2-8H,9H2,1H3.
What are the key properties of methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate?
methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate has a molecular weight of 294.32 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 103749703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).