ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpropanoate

C14H19FO4S — CID 177220560

IUPACethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccc(F)cc1)CS(C)(=O)=O
InChIInChI=1S/C14H19FO4S/c1-4-19-13(16)14(2,10-20(3,17)18)9-11-5-7-12(15)8-6-11/h5-8H,4,9-10H2,1-3H3
InChIKeySRMIXKYSNZLXKE-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.98
Rot. Bonds6

About ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpropanoate

ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpropanoate (PubChem CID 177220560) has the molecular formula C14H19FO4S and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpropanoate
PubChem CID177220560
Molecular FormulaC14H19FO4S
Molecular Weight302.37 g/mol
Exact Mass302.10
IUPAC Nameethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccc(F)cc1)CS(C)(=O)=O
InChIInChI=1S/C14H19FO4S/c1-4-19-13(16)14(2,10-20(3,17)18)9-11-5-7-12(15)8-6-11/h5-8H,4,9-10H2,1-3H3
InChIKeySRMIXKYSNZLXKE-UHFFFAOYSA-N
XLogP1.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpropanoate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpropanoate (CID 177220560) is ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpropanoate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpropanoate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpropanoate is CCOC(=O)C(C)(Cc1ccc(F)cc1)CS(C)(=O)=O.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpropanoate?
The InChIKey is SRMIXKYSNZLXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO4S/c1-4-19-13(16)14(2,10-20(3,17)18)9-11-5-7-12(15)8-6-11/h5-8H,4,9-10H2,1-3H3.
What are the key properties of ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpropanoate?
ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpropanoate has a molecular weight of 302.37 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpropanoate is sourced from PubChem (CID 177220560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).