methyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate

C13H13NO5S — CID 64636340

IUPACmethyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)CC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H13NO5S/c1-19-13(16)6-7-20(17,18)9-12(15)11-4-2-10(8-14)3-5-11/h2-5H,6-7,9H2,1H3
InChIKeyKZPUUCIMOBRGFK-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.72
Rot. Bonds6

About methyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate

methyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate (PubChem CID 64636340) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is methyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate
PubChem CID64636340
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Namemethyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)CC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H13NO5S/c1-19-13(16)6-7-20(17,18)9-12(15)11-4-2-10(8-14)3-5-11/h2-5H,6-7,9H2,1H3
InChIKeyKZPUUCIMOBRGFK-UHFFFAOYSA-N
XLogP0.72
TPSA101.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate
CID 64692445
methyl 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfonylpropanoate
CID 64637478
methyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate
CID 18933525
methyl 3-(cyanomethylsulfonyl)propanoate
CID 43618193
methyl 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfonylacetate
CID 64636915
methyl 3-(4-cyanoanilino)propanoate
CID 43243076
methyl 3-[2-(2-cyanophenoxy)ethylsulfonyl]propanoate
CID 64692649
4-(4-methyl-3-oxopentanoyl)benzonitrile
CID 63319773
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
methyl 4-(4-cyanoanilino)-4-oxobutanoate
CID 721957
4-[2-(4-methylphenyl)-2-oxoethyl]sulfonylbutan-2-one
CID 83970901
2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780601

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate (CID 64636340) is methyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate is COC(=O)CCS(=O)(=O)CC(=O)c1ccc(C#N)cc1.
What is the InChIKey of methyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate?
The InChIKey is KZPUUCIMOBRGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-19-13(16)6-7-20(17,18)9-12(15)11-4-2-10(8-14)3-5-11/h2-5H,6-7,9H2,1H3.
What are the key properties of methyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate?
methyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate has a molecular weight of 295.32 g/mol, XLogP of 0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate is sourced from PubChem (CID 64636340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).