methylsulfonyl (2Z)-penta-2,4-dienoate

C6H8O4S — CID 89441822

IUPACmethylsulfonyl (2Z)-penta-2,4-dienoate
SMILESC=C/C=C\C(=O)OS(C)(=O)=O
InChIInChI=1S/C6H8O4S/c1-3-4-5-6(7)10-11(2,8)9/h3-5H,1H2,2H3/b5-4-
InChIKeyRFWXWNNBPFMHFV-PLNGDYQASA-N
MW176.19 g/mol
LogP0.23
Rot. Bonds3

About methylsulfonyl (2Z)-penta-2,4-dienoate

methylsulfonyl (2Z)-penta-2,4-dienoate (PubChem CID 89441822) has the molecular formula C6H8O4S and a molecular weight of 176.19 g/mol. Its IUPAC name is methylsulfonyl (2Z)-penta-2,4-dienoate.

Molecular Properties

Compound Namemethylsulfonyl (2Z)-penta-2,4-dienoate
PubChem CID89441822
Molecular FormulaC6H8O4S
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Namemethylsulfonyl (2Z)-penta-2,4-dienoate
SMILESC=C/C=C\C(=O)OS(C)(=O)=O
InChIInChI=1S/C6H8O4S/c1-3-4-5-6(7)10-11(2,8)9/h3-5H,1H2,2H3/b5-4-
InChIKeyRFWXWNNBPFMHFV-PLNGDYQASA-N
XLogP0.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylsulfonyl (2Z)-penta-2,4-dienoate?
The IUPAC name of methylsulfonyl (2Z)-penta-2,4-dienoate (CID 89441822) is methylsulfonyl (2Z)-penta-2,4-dienoate.
What is the SMILES notation for methylsulfonyl (2Z)-penta-2,4-dienoate?
The canonical SMILES for methylsulfonyl (2Z)-penta-2,4-dienoate is C=C/C=C\C(=O)OS(C)(=O)=O.
What is the InChIKey of methylsulfonyl (2Z)-penta-2,4-dienoate?
The InChIKey is RFWXWNNBPFMHFV-PLNGDYQASA-N. The full InChI is InChI=1S/C6H8O4S/c1-3-4-5-6(7)10-11(2,8)9/h3-5H,1H2,2H3/b5-4-.
What are the key properties of methylsulfonyl (2Z)-penta-2,4-dienoate?
methylsulfonyl (2Z)-penta-2,4-dienoate has a molecular weight of 176.19 g/mol, XLogP of 0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl (2Z)-penta-2,4-dienoate is sourced from PubChem (CID 89441822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).