[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate

C17H14F2O4S — CID 55327426

IUPAC[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate
SMILESCSc1ccc(C(=O)COC(=O)c2ccccc2OC(F)F)cc1
InChIInChI=1S/C17H14F2O4S/c1-24-12-8-6-11(7-9-12)14(20)10-22-16(21)13-4-2-3-5-15(13)23-17(18)19/h2-9,17H,10H2,1H3
InChIKeyQFCAZMFDUNCHNH-UHFFFAOYSA-N
MW352.36 g/mol
LogP4.05
Rot. Bonds7

About [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate

[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate (PubChem CID 55327426) has the molecular formula C17H14F2O4S and a molecular weight of 352.36 g/mol. Its IUPAC name is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate
PubChem CID55327426
Molecular FormulaC17H14F2O4S
Molecular Weight352.36 g/mol
Exact Mass352.06
IUPAC Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate
SMILESCSc1ccc(C(=O)COC(=O)c2ccccc2OC(F)F)cc1
InChIInChI=1S/C17H14F2O4S/c1-24-12-8-6-11(7-9-12)14(20)10-22-16(21)13-4-2-3-5-15(13)23-17(18)19/h2-9,17H,10H2,1H3
InChIKeyQFCAZMFDUNCHNH-UHFFFAOYSA-N
XLogP4.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327319
[2-(2-methylpropylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327251
[2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014248
benzyl 2-(difluoromethoxy)benzoate
CID 55327292
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327365
ethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16600824
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-phenylpyrimidine-5-carboxylate
CID 3899998
[2-oxo-2-(4-phenylphenyl)ethyl] 2-ethoxybenzoate
CID 7758309
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 31666708
[2-oxo-2-(phenylcarbamoylamino)ethyl] 2-(difluoromethoxy)benzoate
CID 8539985
[2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691652
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 18100897

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate (CID 55327426) is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The canonical SMILES for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate is CSc1ccc(C(=O)COC(=O)c2ccccc2OC(F)F)cc1.
What is the InChIKey of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The InChIKey is QFCAZMFDUNCHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2O4S/c1-24-12-8-6-11(7-9-12)14(20)10-22-16(21)13-4-2-3-5-15(13)23-17(18)19/h2-9,17H,10H2,1H3.
What are the key properties of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate has a molecular weight of 352.36 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate is sourced from PubChem (CID 55327426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).