methyl 2-(4-chlorophenyl)sulfinyl-4-methylpenta-2,3-dienoate

C13H13ClO3S — CID 5326236

IUPACmethyl 2-(4-chlorophenyl)sulfinyl-4-methylpenta-2,3-dienoate
SMILESCOC(=O)C(=C=C(C)C)S(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO3S/c1-9(2)8-12(13(15)17-3)18(16)11-6-4-10(14)5-7-11/h4-7H,1-3H3
InChIKeyLKTDVTDYSDVFLU-UHFFFAOYSA-N
MW284.76 g/mol
LogP3.07
Rot. Bonds3

About methyl 2-(4-chlorophenyl)sulfinyl-4-methylpenta-2,3-dienoate

methyl 2-(4-chlorophenyl)sulfinyl-4-methylpenta-2,3-dienoate (PubChem CID 5326236) has the molecular formula C13H13ClO3S and a molecular weight of 284.76 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)sulfinyl-4-methylpenta-2,3-dienoate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)sulfinyl-4-methylpenta-2,3-dienoate
PubChem CID5326236
Molecular FormulaC13H13ClO3S
Molecular Weight284.76 g/mol
Exact Mass284.03
IUPAC Namemethyl 2-(4-chlorophenyl)sulfinyl-4-methylpenta-2,3-dienoate
SMILESCOC(=O)C(=C=C(C)C)S(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO3S/c1-9(2)8-12(13(15)17-3)18(16)11-6-4-10(14)5-7-11/h4-7H,1-3H3
InChIKeyLKTDVTDYSDVFLU-UHFFFAOYSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 53.07
H-Bond Donors ≤ 50
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 methyl 2-(4-chlorophenyl)sulfinyl-4-methylpenta-2,3-dienoate?
The IUPAC name of methyl 2-(4-chlorophenyl)sulfinyl-4-methylpenta-2,3-dienoate (CID 5326236) is methyl 2-(4-chlorophenyl)sulfinyl-4-methylpenta-2,3-dienoate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)sulfinyl-4-methylpenta-2,3-dienoate?
The canonical SMILES for methyl 2-(4-chlorophenyl)sulfinyl-4-methylpenta-2,3-dienoate is COC(=O)C(=C=C(C)C)S(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)sulfinyl-4-methylpenta-2,3-dienoate?
The InChIKey is LKTDVTDYSDVFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3S/c1-9(2)8-12(13(15)17-3)18(16)11-6-4-10(14)5-7-11/h4-7H,1-3H3.
What are the key properties of methyl 2-(4-chlorophenyl)sulfinyl-4-methylpenta-2,3-dienoate?
methyl 2-(4-chlorophenyl)sulfinyl-4-methylpenta-2,3-dienoate has a molecular weight of 284.76 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)sulfinyl-4-methylpenta-2,3-dienoate is sourced from PubChem (CID 5326236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).