methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate

C12H13NO4S — CID 64692445

IUPACmethyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C12H13NO4S/c1-17-12(14)6-7-18(15,16)9-11-4-2-10(8-13)3-5-11/h2-5H,6-7,9H2,1H3
InChIKeyIFIPIFGLMUOJFK-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.04
Rot. Bonds5

About methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate

methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate (PubChem CID 64692445) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate
PubChem CID64692445
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Namemethyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C12H13NO4S/c1-17-12(14)6-7-18(15,16)9-11-4-2-10(8-13)3-5-11/h2-5H,6-7,9H2,1H3
InChIKeyIFIPIFGLMUOJFK-UHFFFAOYSA-N
XLogP1.04
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate
CID 64636340
methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate
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6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid
CID 117097982
methyl 2-fluoro-4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]benzoate
CID 106698985
4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile
CID 83519164
methyl 3-(cyanomethylsulfonyl)propanoate
CID 43618193
4-(3-cyanopropylsulfonylmethyl)benzonitrile
CID 82183213
methyl 3-(4-cyanoanilino)propanoate
CID 43243076
1-(4-cyanophenyl)-N-(2-methoxyethoxy)methanesulfonamide
CID 82715836
methyl 4-(4-cyanoanilino)-4-oxobutanoate
CID 721957
4-(3-phenylpropylsulfonylmethyl)benzonitrile
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2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid
CID 60693504

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate?
The IUPAC name of methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate (CID 64692445) is methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate.
What is the SMILES notation for methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate?
The canonical SMILES for methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate is COC(=O)CCS(=O)(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate?
The InChIKey is IFIPIFGLMUOJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-17-12(14)6-7-18(15,16)9-11-4-2-10(8-13)3-5-11/h2-5H,6-7,9H2,1H3.
What are the key properties of methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate?
methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate has a molecular weight of 267.31 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate is sourced from PubChem (CID 64692445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).