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

C17H17FO4S — CID 54021273

IUPACmethyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)C(C)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C17H17FO4S/c1-12(23(20,21)11-17(19)22-2)13-7-9-14(10-8-13)15-5-3-4-6-16(15)18/h3-10,12H,11H2,1-2H3
InChIKeyKZCBMZWIGLPDHO-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.14
Rot. Bonds5

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

methyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate (PubChem CID 54021273) has the molecular formula C17H17FO4S and a molecular weight of 336.38 g/mol. Its IUPAC name is methyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate
PubChem CID54021273
Molecular FormulaC17H17FO4S
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Namemethyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)C(C)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C17H17FO4S/c1-12(23(20,21)11-17(19)22-2)13-7-9-14(10-8-13)15-5-3-4-6-16(15)18/h3-10,12H,11H2,1-2H3
InChIKeyKZCBMZWIGLPDHO-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-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate?
The IUPAC name of methyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate (CID 54021273) is methyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate.
What is the SMILES notation for methyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate?
The canonical SMILES for methyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate is COC(=O)CS(=O)(=O)C(C)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of methyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate?
The InChIKey is KZCBMZWIGLPDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO4S/c1-12(23(20,21)11-17(19)22-2)13-7-9-14(10-8-13)15-5-3-4-6-16(15)18/h3-10,12H,11H2,1-2H3.
What are the key properties of methyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate?
methyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]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-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate is sourced from PubChem (CID 54021273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).