2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid

C12H14O4S — CID 79729720

IUPAC2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H14O4S/c1-8(9(2)12(13)14)10-4-6-11(7-5-10)17(3,15)16/h4-7H,1-3H3,(H,13,14)
InChIKeyZYYAAYCIOLBKCN-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.97
Rot. Bonds3

About 2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid

2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid (PubChem CID 79729720) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid
PubChem CID79729720
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H14O4S/c1-8(9(2)12(13)14)10-4-6-11(7-5-10)17(3,15)16/h4-7H,1-3H3,(H,13,14)
InChIKeyZYYAAYCIOLBKCN-UHFFFAOYSA-N
XLogP1.97
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid?
The IUPAC name of 2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid (CID 79729720) is 2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid.
What is the SMILES notation for 2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid?
The canonical SMILES for 2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid is CC(C(=O)O)=C(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid?
The InChIKey is ZYYAAYCIOLBKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-8(9(2)12(13)14)10-4-6-11(7-5-10)17(3,15)16/h4-7H,1-3H3,(H,13,14).
What are the key properties of 2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid?
2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid is sourced from PubChem (CID 79729720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).