ethyl 2-(4-fluorophenyl)sulfinylbutanoate

C12H15FO3S — CID 64661886

IUPACethyl 2-(4-fluorophenyl)sulfinylbutanoate
SMILESCCOC(=O)C(CC)S(=O)c1ccc(F)cc1
InChIInChI=1S/C12H15FO3S/c1-3-11(12(14)16-4-2)17(15)10-7-5-9(13)6-8-10/h5-8,11H,3-4H2,1-2H3
InChIKeyKAYOGUJHXSNRKO-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.28
Rot. Bonds5

About ethyl 2-(4-fluorophenyl)sulfinylbutanoate

ethyl 2-(4-fluorophenyl)sulfinylbutanoate (PubChem CID 64661886) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)sulfinylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)sulfinylbutanoate
PubChem CID64661886
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Nameethyl 2-(4-fluorophenyl)sulfinylbutanoate
SMILESCCOC(=O)C(CC)S(=O)c1ccc(F)cc1
InChIInChI=1S/C12H15FO3S/c1-3-11(12(14)16-4-2)17(15)10-7-5-9(13)6-8-10/h5-8,11H,3-4H2,1-2H3
InChIKeyKAYOGUJHXSNRKO-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-methoxyphenyl)sulfinylbutanoate
CID 64662288
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155
ethyl 2-thiophen-2-ylsulfinylbutanoate
CID 64662688
4-amino-2-(4-fluorophenyl)sulfinylbutanoic acid
CID 64696083
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
N,N-diethyl-2-(4-fluorophenyl)sulfinylpropanamide
CID 63793163
ethyl 2-naphthalen-2-ylsulfinylpentanoate
CID 83040226
2-(4-fluorophenyl)sulfinyl-N-pentan-2-ylpropanamide
CID 63792090
2-(4-chlorophenyl)sulfinylbutanoic acid
CID 61304522
ethyl 2-[bis(4-fluorophenyl)methylsulfinyl]acetate
CID 141367821
1-(4-ethylphenyl)-2-(4-fluorophenyl)sulfinylpropan-1-one
CID 64635745
2-(4-tert-butylphenyl)sulfinylbutanoic acid
CID 61302757

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)sulfinylbutanoate?
The IUPAC name of ethyl 2-(4-fluorophenyl)sulfinylbutanoate (CID 64661886) is ethyl 2-(4-fluorophenyl)sulfinylbutanoate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)sulfinylbutanoate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)sulfinylbutanoate is CCOC(=O)C(CC)S(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)sulfinylbutanoate?
The InChIKey is KAYOGUJHXSNRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3S/c1-3-11(12(14)16-4-2)17(15)10-7-5-9(13)6-8-10/h5-8,11H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(4-fluorophenyl)sulfinylbutanoate?
ethyl 2-(4-fluorophenyl)sulfinylbutanoate has a molecular weight of 258.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)sulfinylbutanoate is sourced from PubChem (CID 64661886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).