methyl 2-ethylsulfonyl-2-[4-(2-fluorophenyl)phenyl]acetate

C17H17FO4S — CID 57139108

IUPACmethyl 2-ethylsulfonyl-2-[4-(2-fluorophenyl)phenyl]acetate
SMILESCCS(=O)(=O)C(C(=O)OC)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C17H17FO4S/c1-3-23(20,21)16(17(19)22-2)13-10-8-12(9-11-13)14-6-4-5-7-15(14)18/h4-11,16H,3H2,1-2H3
InChIKeyVLJSXZOAGASDFG-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.14
Rot. Bonds5

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

methyl 2-ethylsulfonyl-2-[4-(2-fluorophenyl)phenyl]acetate (PubChem CID 57139108) has the molecular formula C17H17FO4S and a molecular weight of 336.38 g/mol. Its IUPAC name is methyl 2-ethylsulfonyl-2-[4-(2-fluorophenyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-ethylsulfonyl-2-[4-(2-fluorophenyl)phenyl]acetate
PubChem CID57139108
Molecular FormulaC17H17FO4S
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Namemethyl 2-ethylsulfonyl-2-[4-(2-fluorophenyl)phenyl]acetate
SMILESCCS(=O)(=O)C(C(=O)OC)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C17H17FO4S/c1-3-23(20,21)16(17(19)22-2)13-10-8-12(9-11-13)14-6-4-5-7-15(14)18/h4-11,16H,3H2,1-2H3
InChIKeyVLJSXZOAGASDFG-UHFFFAOYSA-N
XLogP3.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethylsulfonyl-2-[4-(2-fluorophenyl)phenyl]acetate?
The IUPAC name of methyl 2-ethylsulfonyl-2-[4-(2-fluorophenyl)phenyl]acetate (CID 57139108) is methyl 2-ethylsulfonyl-2-[4-(2-fluorophenyl)phenyl]acetate.
What is the SMILES notation for methyl 2-ethylsulfonyl-2-[4-(2-fluorophenyl)phenyl]acetate?
The canonical SMILES for methyl 2-ethylsulfonyl-2-[4-(2-fluorophenyl)phenyl]acetate is CCS(=O)(=O)C(C(=O)OC)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of methyl 2-ethylsulfonyl-2-[4-(2-fluorophenyl)phenyl]acetate?
The InChIKey is VLJSXZOAGASDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO4S/c1-3-23(20,21)16(17(19)22-2)13-10-8-12(9-11-13)14-6-4-5-7-15(14)18/h4-11,16H,3H2,1-2H3.
What are the key properties of methyl 2-ethylsulfonyl-2-[4-(2-fluorophenyl)phenyl]acetate?
methyl 2-ethylsulfonyl-2-[4-(2-fluorophenyl)phenyl]acetate has a molecular weight of 336.38 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethylsulfonyl-2-[4-(2-fluorophenyl)phenyl]acetate is sourced from PubChem (CID 57139108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).