[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 4-methylsulfonylbenzoate

C18H16F2O7S — CID 9467947

IUPAC[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCOc1cc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)ccc1OC(F)F
InChIInChI=1S/C18H16F2O7S/c1-25-16-9-12(5-8-15(16)27-18(19)20)14(21)10-26-17(22)11-3-6-13(7-4-11)28(2,23)24/h3-9,18H,10H2,1-2H3
InChIKeyKHZBZWJCORHVNE-UHFFFAOYSA-N
MW414.38 g/mol
LogP2.74
Rot. Bonds8

About [2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 4-methylsulfonylbenzoate

[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 9467947) has the molecular formula C18H16F2O7S and a molecular weight of 414.38 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID9467947
Molecular FormulaC18H16F2O7S
Molecular Weight414.38 g/mol
Exact Mass414.06
IUPAC Name[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCOc1cc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)ccc1OC(F)F
InChIInChI=1S/C18H16F2O7S/c1-25-16-9-12(5-8-15(16)27-18(19)20)14(21)10-26-17(22)11-3-6-13(7-4-11)28(2,23)24/h3-9,18H,10H2,1-2H3
InChIKeyKHZBZWJCORHVNE-UHFFFAOYSA-N
XLogP2.74
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612428
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849220
[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 41237601
ethyl 4-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4855622
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 46805056
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 3979174
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2537878
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678570
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744622
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16514939
4-O-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42115193

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 4-methylsulfonylbenzoate (CID 9467947) is [2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 4-methylsulfonylbenzoate is COc1cc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)ccc1OC(F)F.
What is the InChIKey of [2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is KHZBZWJCORHVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O7S/c1-25-16-9-12(5-8-15(16)27-18(19)20)14(21)10-26-17(22)11-3-6-13(7-4-11)28(2,23)24/h3-9,18H,10H2,1-2H3.
What are the key properties of [2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 414.38 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 9467947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).