ethyl 2-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]acetate

C17H17FO4S — CID 90947724

IUPACethyl 2-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(CS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FO4S/c1-2-22-17(19)11-13-3-5-14(6-4-13)12-23(20,21)16-9-7-15(18)8-10-16/h3-10H,2,11-12H2,1H3
InChIKeyQLWXRISBHOVTKG-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.91
Rot. Bonds6

About ethyl 2-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]acetate

ethyl 2-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]acetate (PubChem CID 90947724) has the molecular formula C17H17FO4S and a molecular weight of 336.38 g/mol. Its IUPAC name is ethyl 2-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]acetate
PubChem CID90947724
Molecular FormulaC17H17FO4S
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Nameethyl 2-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(CS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FO4S/c1-2-22-17(19)11-13-3-5-14(6-4-13)12-23(20,21)16-9-7-15(18)8-10-16/h3-10H,2,11-12H2,1H3
InChIKeyQLWXRISBHOVTKG-UHFFFAOYSA-N
XLogP2.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone
CID 9906892
MF-tricyclic
CID 127923
4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
CID 6426686
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
5-Ethoxy-3-(4-fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472750
Sulindac sulfone methyl ester
CID 9952140
4-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389
[2-(4-Fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168712
(2Z)-4-(Acetyloxy)-2-(3,4-difluorophenyl)-3-[4-(methanesulfonyl)phenyl]but-2-enoic acid
CID 22101944
trans-Dihydrorofecoxib
CID 44323766
(1,1'-biphenyl)-4-acetic acid, alpha-methyl-, 3-sulfopropyl ester, sodium salt
CID 23681193

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]acetate (CID 90947724) is ethyl 2-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]acetate is CCOC(=O)Cc1ccc(CS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]acetate?
The InChIKey is QLWXRISBHOVTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO4S/c1-2-22-17(19)11-13-3-5-14(6-4-13)12-23(20,21)16-9-7-15(18)8-10-16/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]acetate?
ethyl 2-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]acetate has a molecular weight of 336.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-fluorophenyl)sulfonylmethyl]phenyl]acetate is sourced from PubChem (CID 90947724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).