methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate

C12H14O4S — CID 10934043

IUPACmethyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
SMILESCOC(=O)/C=C/CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O4S/c1-10-5-7-11(8-6-10)17(14,15)9-3-4-12(13)16-2/h3-8H,9H2,1-2H3/b4-3+
InChIKeyMZRDTZPUFBQHGV-ONEGZZNKSA-N
MW254.31 g/mol
LogP1.50
Rot. Bonds4

About methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate

methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate (PubChem CID 10934043) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
PubChem CID10934043
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Namemethyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
SMILESCOC(=O)/C=C/CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O4S/c1-10-5-7-11(8-6-10)17(14,15)9-3-4-12(13)16-2/h3-8H,9H2,1-2H3/b4-3+
InChIKeyMZRDTZPUFBQHGV-ONEGZZNKSA-N
XLogP1.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.50
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-(4-methylphenyl)sulfonylbut-2-enoate?
The IUPAC name of methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate (CID 10934043) is methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate is COC(=O)/C=C/CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate?
The InChIKey is MZRDTZPUFBQHGV-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14O4S/c1-10-5-7-11(8-6-10)17(14,15)9-3-4-12(13)16-2/h3-8H,9H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate?
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate has a molecular weight of 254.31 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate is sourced from PubChem (CID 10934043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).