methyl 3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)benzoate

C21H16F2O5S — CID 139699331

IUPACmethyl 3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)c(Oc2ccc(F)cc2F)c1
InChIInChI=1S/C21H16F2O5S/c1-27-21(24)14-5-9-17(13-3-7-16(8-4-13)29(2,25)26)20(11-14)28-19-10-6-15(22)12-18(19)23/h3-12H,1-2H3
InChIKeyVKJAFLWTPFJWTB-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.61
Rot. Bonds5

About methyl 3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)benzoate

methyl 3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)benzoate (PubChem CID 139699331) has the molecular formula C21H16F2O5S and a molecular weight of 418.42 g/mol. Its IUPAC name is methyl 3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)benzoate
PubChem CID139699331
Molecular FormulaC21H16F2O5S
Molecular Weight418.42 g/mol
Exact Mass418.07
IUPAC Namemethyl 3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)c(Oc2ccc(F)cc2F)c1
InChIInChI=1S/C21H16F2O5S/c1-27-21(24)14-5-9-17(13-3-7-16(8-4-13)29(2,25)26)20(11-14)28-19-10-6-15(22)12-18(19)23/h3-12H,1-2H3
InChIKeyVKJAFLWTPFJWTB-UHFFFAOYSA-N
XLogP4.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[2-[(4-Fluorophenyl)methoxy]-5-methylsulfonylphenyl]cyclopenten-1-yl]benzoic acid
CID 10127780
3-[2-[2-[(2,4-Difluorophenyl)methoxy]-5-methylsulfonylphenyl]cyclopenten-1-yl]benzoic acid
CID 10152107
Acetic acid 2-[4-(4-methanesulfonyl-phenyl)-2-oxo-2,5-dihydro-furan-3-yl]-phenyl ester
CID 10406946
2-(4-Fluorophenyl)-3-(4-methylsulfonylphenyl)-1-benzofuran
CID 155536520
2-(2-oxochromen-6-yl)oxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 155566416
(E)-3-[2,5-dimethoxy-4-(2-methylsulfonylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 166633450
3-(3-Fluoro-4-methoxy-phenyl)-2-(4-methanesulfonyl-phenyl)-benzofuran
CID 44316044
[2-(4-Methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate
CID 9100954
6-(4-Ethoxy-phenyl)-4-(4-fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-pyran-2-one
CID 11155507
6-(4-Ethoxy-phenyl)-3-(4-fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-pyran-2-one
CID 11431208
(5Z)-5-[(2-methoxyphenyl)methylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one
CID 71740090
2-(4-Methylsulfonylphenyl)-3-phenylchromen-4-one
CID 9821032

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)benzoate?
The IUPAC name of methyl 3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)benzoate (CID 139699331) is methyl 3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)benzoate.
What is the SMILES notation for methyl 3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)benzoate?
The canonical SMILES for methyl 3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)benzoate is COC(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)c(Oc2ccc(F)cc2F)c1.
What is the InChIKey of methyl 3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)benzoate?
The InChIKey is VKJAFLWTPFJWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2O5S/c1-27-21(24)14-5-9-17(13-3-7-16(8-4-13)29(2,25)26)20(11-14)28-19-10-6-15(22)12-18(19)23/h3-12H,1-2H3.
What are the key properties of methyl 3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)benzoate?
methyl 3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)benzoate has a molecular weight of 418.42 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)benzoate is sourced from PubChem (CID 139699331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).