methyl (E)-4-methylsulfonylbut-2-enoate

C6H10O4S — CID 6069960

IUPACmethyl (E)-4-methylsulfonylbut-2-enoate
SMILESCOC(=O)/C=C/CS(C)(=O)=O
InChIInChI=1S/C6H10O4S/c1-10-6(7)4-3-5-11(2,8)9/h3-4H,5H2,1-2H3/b4-3+
InChIKeyONYNULVBNGARGU-ONEGZZNKSA-N
MW178.21 g/mol
LogP-0.24
Rot. Bonds3

About methyl (E)-4-methylsulfonylbut-2-enoate

methyl (E)-4-methylsulfonylbut-2-enoate (PubChem CID 6069960) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is methyl (E)-4-methylsulfonylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-methylsulfonylbut-2-enoate
PubChem CID6069960
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Namemethyl (E)-4-methylsulfonylbut-2-enoate
SMILESCOC(=O)/C=C/CS(C)(=O)=O
InChIInChI=1S/C6H10O4S/c1-10-6(7)4-3-5-11(2,8)9/h3-4H,5H2,1-2H3/b4-3+
InChIKeyONYNULVBNGARGU-ONEGZZNKSA-N
XLogP-0.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-4-methylsulfonylbut-2-enoate?
The IUPAC name of methyl (E)-4-methylsulfonylbut-2-enoate (CID 6069960) is methyl (E)-4-methylsulfonylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-methylsulfonylbut-2-enoate?
The canonical SMILES for methyl (E)-4-methylsulfonylbut-2-enoate is COC(=O)/C=C/CS(C)(=O)=O.
What is the InChIKey of methyl (E)-4-methylsulfonylbut-2-enoate?
The InChIKey is ONYNULVBNGARGU-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H10O4S/c1-10-6(7)4-3-5-11(2,8)9/h3-4H,5H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-4-methylsulfonylbut-2-enoate?
methyl (E)-4-methylsulfonylbut-2-enoate has a molecular weight of 178.21 g/mol, XLogP of -0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-methylsulfonylbut-2-enoate is sourced from PubChem (CID 6069960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).