methyl 2-(benzenesulfonyl)-4-methylpenta-2,3-dienoate

C13H14O4S — CID 14902342

IUPACmethyl 2-(benzenesulfonyl)-4-methylpenta-2,3-dienoate
SMILESCOC(=O)C(=C=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14O4S/c1-10(2)9-12(13(14)17-3)18(15,16)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyAJGPIMZCWDWCLM-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.08
Rot. Bonds3

About methyl 2-(benzenesulfonyl)-4-methylpenta-2,3-dienoate

methyl 2-(benzenesulfonyl)-4-methylpenta-2,3-dienoate (PubChem CID 14902342) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-4-methylpenta-2,3-dienoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-4-methylpenta-2,3-dienoate
PubChem CID14902342
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Namemethyl 2-(benzenesulfonyl)-4-methylpenta-2,3-dienoate
SMILESCOC(=O)C(=C=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14O4S/c1-10(2)9-12(13(14)17-3)18(15,16)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyAJGPIMZCWDWCLM-UHFFFAOYSA-N
XLogP2.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 82078
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Methyl (4-methylbenzene-1-sulfonyl)acetate
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Sulfone, 2-acetoxypropyl phenyl
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2-(Benzenesulfonyl)ethyl prop-2-enoate
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Acrylic acid, 3-(phenylsulfinyl)-, ethyl ester
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-4-methylpenta-2,3-dienoate?
The IUPAC name of methyl 2-(benzenesulfonyl)-4-methylpenta-2,3-dienoate (CID 14902342) is methyl 2-(benzenesulfonyl)-4-methylpenta-2,3-dienoate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-4-methylpenta-2,3-dienoate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-4-methylpenta-2,3-dienoate is COC(=O)C(=C=C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-4-methylpenta-2,3-dienoate?
The InChIKey is AJGPIMZCWDWCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-10(2)9-12(13(14)17-3)18(15,16)11-7-5-4-6-8-11/h4-8H,1-3H3.
What are the key properties of methyl 2-(benzenesulfonyl)-4-methylpenta-2,3-dienoate?
methyl 2-(benzenesulfonyl)-4-methylpenta-2,3-dienoate has a molecular weight of 266.32 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-4-methylpenta-2,3-dienoate is sourced from PubChem (CID 14902342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).