4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid

C13H16O4S — CID 11953713

IUPAC4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid
SMILESC=C(C)CC(C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O4S/c1-9(2)8-12(13(14)15)18(16,17)11-6-4-10(3)5-7-11/h4-7,12H,1,8H2,2-3H3,(H,14,15)
InChIKeyAHFLTMLFKRLJJK-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.19
Rot. Bonds5

About 4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid

4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid (PubChem CID 11953713) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid.

Molecular Properties

Compound Name4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid
PubChem CID11953713
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid
SMILESC=C(C)CC(C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O4S/c1-9(2)8-12(13(14)15)18(16,17)11-6-4-10(3)5-7-11/h4-7,12H,1,8H2,2-3H3,(H,14,15)
InChIKeyAHFLTMLFKRLJJK-UHFFFAOYSA-N
XLogP2.19
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid
CID 13382425
2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid
CID 23181813
3-(4-methylphenyl)sulfonylbutanoic acid
CID 15758469
2-(4-methylphenyl)sulfonyl-3-[4-(propylamino)butylamino]propanoic acid
CID 67937184
2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid
CID 19878738
6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid
CID 23181830
7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047702
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid
CID 23047837
[(2R,3S)-1,1,1-trifluoro-3-hydroxy-5-methylhex-5-en-2-yl] 4-methylbenzenesulfonate
CID 100987257
(2-hydroxy-2,5-dimethylhex-5-en-3-yl) 4-methylbenzenesulfonate
CID 118011189
N-(2,6-dimethylhept-1-en-4-yl)-4-methylbenzenesulfonamide
CID 57149498

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid?
The IUPAC name of 4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid (CID 11953713) is 4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid.
What is the SMILES notation for 4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid?
The canonical SMILES for 4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid is C=C(C)CC(C(=O)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid?
The InChIKey is AHFLTMLFKRLJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9(2)8-12(13(14)15)18(16,17)11-6-4-10(3)5-7-11/h4-7,12H,1,8H2,2-3H3,(H,14,15).
What are the key properties of 4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid?
4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid has a molecular weight of 268.33 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid is sourced from PubChem (CID 11953713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).