3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid

C12H13NO4S — CID 114482347

IUPAC3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid
SMILESCc1cc(C#N)ccc1CS(=O)(=O)CCC(=O)O
InChIInChI=1S/C12H13NO4S/c1-9-6-10(7-13)2-3-11(9)8-18(16,17)5-4-12(14)15/h2-3,6H,4-5,8H2,1H3,(H,14,15)
InChIKeyLZDDGMLAZDZJDX-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.26
Rot. Bonds5

About 3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid

3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid (PubChem CID 114482347) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid
PubChem CID114482347
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid
SMILESCc1cc(C#N)ccc1CS(=O)(=O)CCC(=O)O
InChIInChI=1S/C12H13NO4S/c1-9-6-10(7-13)2-3-11(9)8-18(16,17)5-4-12(14)15/h2-3,6H,4-5,8H2,1H3,(H,14,15)
InChIKeyLZDDGMLAZDZJDX-UHFFFAOYSA-N
XLogP1.26
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid
CID 114485094
3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile
CID 114486065
3-[(5-cyano-2-fluorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 60951292
4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile
CID 114486330
4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114485209
2-(2-carboxyethyl)-5-cyanobenzoic acid
CID 91883361
4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile
CID 114486064
6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid
CID 117097982
4-(butylsulfonylmethyl)-3-chlorobenzonitrile
CID 102670498
ethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate
CID 102670500
4-(5-cyano-2-methylphenoxy)butanoic acid
CID 107654879
4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486356

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid?
The IUPAC name of 3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid (CID 114482347) is 3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid?
The canonical SMILES for 3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid is Cc1cc(C#N)ccc1CS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid?
The InChIKey is LZDDGMLAZDZJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-9-6-10(7-13)2-3-11(9)8-18(16,17)5-4-12(14)15/h2-3,6H,4-5,8H2,1H3,(H,14,15).
What are the key properties of 3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid?
3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid has a molecular weight of 267.31 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 3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 114482347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).