ethyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate

C18H19FO4S — CID 54128618

IUPACethyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)C(C)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C18H19FO4S/c1-3-23-18(20)12-24(21,22)13(2)14-8-10-15(11-9-14)16-6-4-5-7-17(16)19/h4-11,13H,3,12H2,1-2H3
InChIKeyNSSIDJDSWCTTKP-UHFFFAOYSA-N
MW350.41 g/mol
LogP3.53
Rot. Bonds6

About ethyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate

ethyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate (PubChem CID 54128618) has the molecular formula C18H19FO4S and a molecular weight of 350.41 g/mol. Its IUPAC name is ethyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate
PubChem CID54128618
Molecular FormulaC18H19FO4S
Molecular Weight350.41 g/mol
Exact Mass350.10
IUPAC Nameethyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)C(C)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C18H19FO4S/c1-3-23-18(20)12-24(21,22)13(2)14-8-10-15(11-9-14)16-6-4-5-7-17(16)19/h4-11,13H,3,12H2,1-2H3
InChIKeyNSSIDJDSWCTTKP-UHFFFAOYSA-N
XLogP3.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate?
The IUPAC name of ethyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate (CID 54128618) is ethyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate.
What is the SMILES notation for ethyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate?
The canonical SMILES for ethyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate is CCOC(=O)CS(=O)(=O)C(C)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of ethyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate?
The InChIKey is NSSIDJDSWCTTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO4S/c1-3-23-18(20)12-24(21,22)13(2)14-8-10-15(11-9-14)16-6-4-5-7-17(16)19/h4-11,13H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate?
ethyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate has a molecular weight of 350.41 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate is sourced from PubChem (CID 54128618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).