methylsulfonyl (Z)-but-2-enoate

C5H8O4S — CID 151392416

IUPACmethylsulfonyl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OS(C)(=O)=O
InChIInChI=1S/C5H8O4S/c1-3-4-5(6)9-10(2,7)8/h3-4H,1-2H3/b4-3-
InChIKeyOUSLDEYMQGQZSE-ARJAWSKDSA-N
MW164.18 g/mol
LogP0.07
Rot. Bonds2

About methylsulfonyl (Z)-but-2-enoate

methylsulfonyl (Z)-but-2-enoate (PubChem CID 151392416) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is methylsulfonyl (Z)-but-2-enoate.

Molecular Properties

Compound Namemethylsulfonyl (Z)-but-2-enoate
PubChem CID151392416
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Namemethylsulfonyl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OS(C)(=O)=O
InChIInChI=1S/C5H8O4S/c1-3-4-5(6)9-10(2,7)8/h3-4H,1-2H3/b4-3-
InChIKeyOUSLDEYMQGQZSE-ARJAWSKDSA-N
XLogP0.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (Z)-but-2-enoate?
The IUPAC name of methylsulfonyl (Z)-but-2-enoate (CID 151392416) is methylsulfonyl (Z)-but-2-enoate.
What is the SMILES notation for methylsulfonyl (Z)-but-2-enoate?
The canonical SMILES for methylsulfonyl (Z)-but-2-enoate is C/C=C\C(=O)OS(C)(=O)=O.
What is the InChIKey of methylsulfonyl (Z)-but-2-enoate?
The InChIKey is OUSLDEYMQGQZSE-ARJAWSKDSA-N. The full InChI is InChI=1S/C5H8O4S/c1-3-4-5(6)9-10(2,7)8/h3-4H,1-2H3/b4-3-.
What are the key properties of methylsulfonyl (Z)-but-2-enoate?
methylsulfonyl (Z)-but-2-enoate has a molecular weight of 164.18 g/mol, XLogP of 0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl (Z)-but-2-enoate is sourced from PubChem (CID 151392416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).