methyl 3,4-difluoro-2-(phenylsulfanylmethyl)benzoate

C15H12F2O2S — CID 146304634

IUPACmethyl 3,4-difluoro-2-(phenylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(F)c(F)c1CSc1ccccc1
InChIInChI=1S/C15H12F2O2S/c1-19-15(18)11-7-8-13(16)14(17)12(11)9-20-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyZVQFPUGLYLJNKU-UHFFFAOYSA-N
MW294.32 g/mol
LogP4.04
Rot. Bonds4

About methyl 3,4-difluoro-2-(phenylsulfanylmethyl)benzoate

methyl 3,4-difluoro-2-(phenylsulfanylmethyl)benzoate (PubChem CID 146304634) has the molecular formula C15H12F2O2S and a molecular weight of 294.32 g/mol. Its IUPAC name is methyl 3,4-difluoro-2-(phenylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3,4-difluoro-2-(phenylsulfanylmethyl)benzoate
PubChem CID146304634
Molecular FormulaC15H12F2O2S
Molecular Weight294.32 g/mol
Exact Mass294.05
IUPAC Namemethyl 3,4-difluoro-2-(phenylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(F)c(F)c1CSc1ccccc1
InChIInChI=1S/C15H12F2O2S/c1-19-15(18)11-7-8-13(16)14(17)12(11)9-20-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyZVQFPUGLYLJNKU-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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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-difluoro-2-(phenylsulfanylmethyl)benzoate?
The IUPAC name of methyl 3,4-difluoro-2-(phenylsulfanylmethyl)benzoate (CID 146304634) is methyl 3,4-difluoro-2-(phenylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 3,4-difluoro-2-(phenylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 3,4-difluoro-2-(phenylsulfanylmethyl)benzoate is COC(=O)c1ccc(F)c(F)c1CSc1ccccc1.
What is the InChIKey of methyl 3,4-difluoro-2-(phenylsulfanylmethyl)benzoate?
The InChIKey is ZVQFPUGLYLJNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O2S/c1-19-15(18)11-7-8-13(16)14(17)12(11)9-20-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of methyl 3,4-difluoro-2-(phenylsulfanylmethyl)benzoate?
methyl 3,4-difluoro-2-(phenylsulfanylmethyl)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 3,4-difluoro-2-(phenylsulfanylmethyl)benzoate is sourced from PubChem (CID 146304634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).