4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoic acid

C13H16O4S — CID 67483051

IUPAC4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoic acid
SMILESCC(C)C=C(C(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H16O4S/c1-9(2)8-12(13(14)15)10-4-6-11(7-5-10)18(3,16)17/h4-9H,1-3H3,(H,14,15)
InChIKeyKMZNNNBRAXXHGK-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.21
Rot. Bonds4

About 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoic acid

4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoic acid (PubChem CID 67483051) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoic acid.

Molecular Properties

Compound Name4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoic acid
PubChem CID67483051
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoic acid
SMILESCC(C)C=C(C(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H16O4S/c1-9(2)8-12(13(14)15)10-4-6-11(7-5-10)18(3,16)17/h4-9H,1-3H3,(H,14,15)
InChIKeyKMZNNNBRAXXHGK-UHFFFAOYSA-N
XLogP2.21
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.21
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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Related Compounds

ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate
CID 77223429
(E)-4-methyl-2-(4-methylsulfonylphenyl)-N-[1-[(Z)-prop-1-enyl]sulfanylethenyl]pent-2-enamide
CID 142069269
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 79729720
(Z)-2-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid
CID 21094115
(E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid
CID 21094111
(4-methylsulfonylphenyl)-(4-propan-2-ylphenyl)methanone
CID 43625045
4-methylsulfonylbenzamide;hydrochloride
CID 71184405
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988
2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid
CID 62626412
4-[4-(4-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid
CID 154033633
3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 57009110

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoic acid?
The IUPAC name of 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoic acid (CID 67483051) is 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoic acid.
What is the SMILES notation for 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoic acid?
The canonical SMILES for 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoic acid is CC(C)C=C(C(=O)O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoic acid?
The InChIKey is KMZNNNBRAXXHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9(2)8-12(13(14)15)10-4-6-11(7-5-10)18(3,16)17/h4-9H,1-3H3,(H,14,15).
What are the key properties of 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoic acid?
4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoic acid has a molecular weight of 268.33 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoic acid is sourced from PubChem (CID 67483051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).