2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methylpropanoic acid

C13H13NO4S — CID 57393982

IUPAC2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(S(=O)(=O)/C=C/C#N)cc1
InChIInChI=1S/C13H13NO4S/c1-13(2,12(15)16)10-4-6-11(7-5-10)19(17,18)9-3-8-14/h3-7,9H,1-2H3,(H,15,16)/b9-3+
InChIKeyKXIUDNVQBXMHAA-YCRREMRBSA-N
MW279.32 g/mol
LogP1.86
Rot. Bonds4

About 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methylpropanoic acid

2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methylpropanoic acid (PubChem CID 57393982) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methylpropanoic acid
PubChem CID57393982
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(S(=O)(=O)/C=C/C#N)cc1
InChIInChI=1S/C13H13NO4S/c1-13(2,12(15)16)10-4-6-11(7-5-10)19(17,18)9-3-8-14/h3-7,9H,1-2H3,(H,15,16)/b9-3+
InChIKeyKXIUDNVQBXMHAA-YCRREMRBSA-N
XLogP1.86
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methylpropanoic acid (CID 57393982) is 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(S(=O)(=O)/C=C/C#N)cc1.
What is the InChIKey of 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methylpropanoic acid?
The InChIKey is KXIUDNVQBXMHAA-YCRREMRBSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-13(2,12(15)16)10-4-6-11(7-5-10)19(17,18)9-3-8-14/h3-7,9H,1-2H3,(H,15,16)/b9-3+.
What are the key properties of 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methylpropanoic acid?
2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methylpropanoic acid has a molecular weight of 279.32 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 57393982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).