ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate

C17H17FO3S — CID 10936104

IUPACethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate
SMILESCCOC(=O)C(F)(Cc1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C17H17FO3S/c1-2-21-16(19)17(18,13-14-9-5-3-6-10-14)22(20)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyJPCJKMFVSLLIKZ-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.27
Rot. Bonds6

About ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate

ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate (PubChem CID 10936104) has the molecular formula C17H17FO3S and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate
PubChem CID10936104
Molecular FormulaC17H17FO3S
Molecular Weight320.39 g/mol
Exact Mass320.09
IUPAC Nameethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate
SMILESCCOC(=O)C(F)(Cc1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C17H17FO3S/c1-2-21-16(19)17(18,13-14-9-5-3-6-10-14)22(20)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyJPCJKMFVSLLIKZ-UHFFFAOYSA-N
XLogP3.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Sulindac Methyl Ester
CID 5372384
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
CID 70694890
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
Methyl phenyl(phenylsulfanyl)acetate
CID 12328276
Sulindac-1-(3-butinyl)-ester
CID 5469497
3-Butynyl (5-fluoro-2-methyl-1-(4-(methylsulfinyl)benzylidene)-1H-inden-3-yl)acetate
CID 6051533
(Phenylthio)acetic acid, 2-phenylethyl ester
CID 533054
Ethyl 3-fluorophenyl(phenylsulfonyl)acetate
CID 12035732
Ethyl 2-fluoro-2-phenyl-2-phenylsulfanylacetate
CID 14529841
methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
CID 54577207
ethyl (2R)-2-[3-fluoro-2-(2-methoxy-2-oxoethyl)phenyl]-2-phenylsulfanylacetate
CID 146165728

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate?
The IUPAC name of ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate (CID 10936104) is ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate is CCOC(=O)C(F)(Cc1ccccc1)S(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate?
The InChIKey is JPCJKMFVSLLIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO3S/c1-2-21-16(19)17(18,13-14-9-5-3-6-10-14)22(20)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate?
ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate has a molecular weight of 320.39 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate is sourced from PubChem (CID 10936104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).