(2E,4E)-6-(4-chlorophenyl)sulfonyl-4-methylhepta-2,4-dienoic acid

C14H15ClO4S — CID 53316572

IUPAC(2E,4E)-6-(4-chlorophenyl)sulfonyl-4-methylhepta-2,4-dienoic acid
SMILESCC(/C=C/C(=O)O)=C\C(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClO4S/c1-10(3-8-14(16)17)9-11(2)20(18,19)13-6-4-12(15)5-7-13/h3-9,11H,1-2H3,(H,16,17)/b8-3+,10-9+
InChIKeyHIOBKWYFCIEMDP-YELSXNLMSA-N
MW314.79 g/mol
LogP3.09
Rot. Bonds5

About (2E,4E)-6-(4-chlorophenyl)sulfonyl-4-methylhepta-2,4-dienoic acid

(2E,4E)-6-(4-chlorophenyl)sulfonyl-4-methylhepta-2,4-dienoic acid (PubChem CID 53316572) has the molecular formula C14H15ClO4S and a molecular weight of 314.79 g/mol. Its IUPAC name is (2E,4E)-6-(4-chlorophenyl)sulfonyl-4-methylhepta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-6-(4-chlorophenyl)sulfonyl-4-methylhepta-2,4-dienoic acid
PubChem CID53316572
Molecular FormulaC14H15ClO4S
Molecular Weight314.79 g/mol
Exact Mass314.04
IUPAC Name(2E,4E)-6-(4-chlorophenyl)sulfonyl-4-methylhepta-2,4-dienoic acid
SMILESCC(/C=C/C(=O)O)=C\C(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClO4S/c1-10(3-8-14(16)17)9-11(2)20(18,19)13-6-4-12(15)5-7-13/h3-9,11H,1-2H3,(H,16,17)/b8-3+,10-9+
InChIKeyHIOBKWYFCIEMDP-YELSXNLMSA-N
XLogP3.09
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-(4-chlorophenyl)sulfonyl-4-methylhepta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-6-(4-chlorophenyl)sulfonyl-4-methylhepta-2,4-dienoic acid (CID 53316572) is (2E,4E)-6-(4-chlorophenyl)sulfonyl-4-methylhepta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-6-(4-chlorophenyl)sulfonyl-4-methylhepta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-6-(4-chlorophenyl)sulfonyl-4-methylhepta-2,4-dienoic acid is CC(/C=C/C(=O)O)=C\C(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2E,4E)-6-(4-chlorophenyl)sulfonyl-4-methylhepta-2,4-dienoic acid?
The InChIKey is HIOBKWYFCIEMDP-YELSXNLMSA-N. The full InChI is InChI=1S/C14H15ClO4S/c1-10(3-8-14(16)17)9-11(2)20(18,19)13-6-4-12(15)5-7-13/h3-9,11H,1-2H3,(H,16,17)/b8-3+,10-9+.
What are the key properties of (2E,4E)-6-(4-chlorophenyl)sulfonyl-4-methylhepta-2,4-dienoic acid?
(2E,4E)-6-(4-chlorophenyl)sulfonyl-4-methylhepta-2,4-dienoic acid has a molecular weight of 314.79 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-(4-chlorophenyl)sulfonyl-4-methylhepta-2,4-dienoic acid is sourced from PubChem (CID 53316572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).