methyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate

C12H13ClFNO4S — CID 115477184

IUPACmethyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate
SMILESCOC(=O)C(CS(=O)c1ccc(F)c(Cl)c1)NC(C)=O
InChIInChI=1S/C12H13ClFNO4S/c1-7(16)15-11(12(17)19-2)6-20(18)8-3-4-10(14)9(13)5-8/h3-5,11H,6H2,1-2H3,(H,15,16)
InChIKeyIHYXMTPKSQLXCI-UHFFFAOYSA-N
MW321.76 g/mol
LogP1.26
Rot. Bonds5

About methyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate

methyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate (PubChem CID 115477184) has the molecular formula C12H13ClFNO4S and a molecular weight of 321.76 g/mol. Its IUPAC name is methyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate
PubChem CID115477184
Molecular FormulaC12H13ClFNO4S
Molecular Weight321.76 g/mol
Exact Mass321.02
IUPAC Namemethyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate
SMILESCOC(=O)C(CS(=O)c1ccc(F)c(Cl)c1)NC(C)=O
InChIInChI=1S/C12H13ClFNO4S/c1-7(16)15-11(12(17)19-2)6-20(18)8-3-4-10(14)9(13)5-8/h3-5,11H,6H2,1-2H3,(H,15,16)
InChIKeyIHYXMTPKSQLXCI-UHFFFAOYSA-N
XLogP1.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-acetamido-3-(4-chlorophenyl)sulfinylpropanoate
CID 65474608
methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate
CID 65475192
ethyl 3-(3-chloro-4-fluorophenyl)sulfinyl-2-methylpropanoate
CID 113318090
methyl 2-acetamido-3-(2,6-dichlorophenyl)sulfinylpropanoate
CID 115477541
2-chloro-4-(2,2-diethoxyethylsulfinyl)-1-fluorobenzene
CID 115477393
ethyl 2-(3-chloro-4-fluorophenyl)sulfinylacetate
CID 115477193
2-(3-chloro-4-fluorophenyl)sulfinyl-1-(4-methoxyphenyl)ethanamine
CID 115477299
2-chloro-1-fluoro-4-methylsulfinylbenzene
CID 130622435
2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid
CID 64583707
1-(3-chloro-4-fluorophenyl)sulfinyl-3-(2-methylpropylamino)propan-2-ol
CID 115477533
1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol
CID 115477531
(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 96845765

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate?
The IUPAC name of methyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate (CID 115477184) is methyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate.
What is the SMILES notation for methyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate?
The canonical SMILES for methyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate is COC(=O)C(CS(=O)c1ccc(F)c(Cl)c1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate?
The InChIKey is IHYXMTPKSQLXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO4S/c1-7(16)15-11(12(17)19-2)6-20(18)8-3-4-10(14)9(13)5-8/h3-5,11H,6H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate?
methyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate has a molecular weight of 321.76 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate is sourced from PubChem (CID 115477184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).