methylsulfonyl 2-methylbut-2-enoate

C6H10O4S — CID 173226404

IUPACmethylsulfonyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OS(C)(=O)=O
InChIInChI=1S/C6H10O4S/c1-4-5(2)6(7)10-11(3,8)9/h4H,1-3H3
InChIKeyQHWYUQPICLOYKS-UHFFFAOYSA-N
MW178.21 g/mol
LogP0.46
Rot. Bonds2

About methylsulfonyl 2-methylbut-2-enoate

methylsulfonyl 2-methylbut-2-enoate (PubChem CID 173226404) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is methylsulfonyl 2-methylbut-2-enoate.

Molecular Properties

Compound Namemethylsulfonyl 2-methylbut-2-enoate
PubChem CID173226404
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Namemethylsulfonyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OS(C)(=O)=O
InChIInChI=1S/C6H10O4S/c1-4-5(2)6(7)10-11(3,8)9/h4H,1-3H3
InChIKeyQHWYUQPICLOYKS-UHFFFAOYSA-N
XLogP0.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.46
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 2-methylbut-2-enoate?
The IUPAC name of methylsulfonyl 2-methylbut-2-enoate (CID 173226404) is methylsulfonyl 2-methylbut-2-enoate.
What is the SMILES notation for methylsulfonyl 2-methylbut-2-enoate?
The canonical SMILES for methylsulfonyl 2-methylbut-2-enoate is CC=C(C)C(=O)OS(C)(=O)=O.
What is the InChIKey of methylsulfonyl 2-methylbut-2-enoate?
The InChIKey is QHWYUQPICLOYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-4-5(2)6(7)10-11(3,8)9/h4H,1-3H3.
What are the key properties of methylsulfonyl 2-methylbut-2-enoate?
methylsulfonyl 2-methylbut-2-enoate has a molecular weight of 178.21 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl 2-methylbut-2-enoate is sourced from PubChem (CID 173226404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).