diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate

C25H23FO6S — CID 160720980

IUPACdiethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1C(=O)OCC
InChIInChI=1S/C25H23FO6S/c1-3-31-24(27)22-14-5-17(15-23(22)25(28)32-4-2)16-33(29,30)21-12-8-19(9-13-21)18-6-10-20(26)11-7-18/h5-15H,3-4,16H2,1-2H3
InChIKeyNAYZIHVAEWFLCS-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.82
Rot. Bonds8

About diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate

diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate (PubChem CID 160720980) has the molecular formula C25H23FO6S and a molecular weight of 470.52 g/mol. Its IUPAC name is diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate
PubChem CID160720980
Molecular FormulaC25H23FO6S
Molecular Weight470.52 g/mol
Exact Mass470.12
IUPAC Namediethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1C(=O)OCC
InChIInChI=1S/C25H23FO6S/c1-3-31-24(27)22-14-5-17(15-23(22)25(28)32-4-2)16-33(29,30)21-12-8-19(9-13-21)18-6-10-20(26)11-7-18/h5-15H,3-4,16H2,1-2H3
InChIKeyNAYZIHVAEWFLCS-UHFFFAOYSA-N
XLogP4.82
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(4-fluorophenyl)-2-hydroxybenzoate
CID 125477835
diethyl 4-(methoxymethyl)benzene-1,2-dicarboxylate
CID 141473681
ethyl 6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 66490237
5-[(4-fluorophenyl)sulfonylmethyl]-2-methoxyaniline
CID 43444217
4-[(4-fluorophenyl)sulfonylmethyl]-2-methoxyphenol
CID 127244158
ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162663150
3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid;diethyl 4-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 5-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,3-dicarboxylate;diethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-4-hydroxybenzoate;ethyl 5-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 160720976
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-fluorobenzene-1,2-dicarboxylate
CID 69124983
ethyl 2-chloro-4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 38011078
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
2-(2-ethoxycarbonyl-5-ethylbenzoyl)oxyacetic acid
CID 101299980
[2-fluoro-5-[(4-fluorophenyl)sulfonylmethyl]phenyl]methanamine
CID 107881466

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate?
The IUPAC name of diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate (CID 160720980) is diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate is CCOC(=O)c1ccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1C(=O)OCC.
What is the InChIKey of diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate?
The InChIKey is NAYZIHVAEWFLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FO6S/c1-3-31-24(27)22-14-5-17(15-23(22)25(28)32-4-2)16-33(29,30)21-12-8-19(9-13-21)18-6-10-20(26)11-7-18/h5-15H,3-4,16H2,1-2H3.
What are the key properties of diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate?
diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate has a molecular weight of 470.52 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 160720980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).