methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate

C12H14O4S — CID 14112892

IUPACmethyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
SMILESCOC(=O)/C(C)=C/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O4S/c1-9-4-6-11(7-5-9)17(14,15)8-10(2)12(13)16-3/h4-8H,1-3H3/b10-8+
InChIKeyYWWNCKAEVFXTML-CSKARUKUSA-N
MW254.31 g/mol
LogP1.85
Rot. Bonds3

About methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate

methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate (PubChem CID 14112892) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
PubChem CID14112892
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Namemethyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
SMILESCOC(=O)/C(C)=C/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O4S/c1-9-4-6-11(7-5-9)17(14,15)8-10(2)12(13)16-3/h4-8H,1-3H3/b10-8+
InChIKeyYWWNCKAEVFXTML-CSKARUKUSA-N
XLogP1.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.85
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)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate?
The IUPAC name of methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate (CID 14112892) is methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate is COC(=O)/C(C)=C/S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate?
The InChIKey is YWWNCKAEVFXTML-CSKARUKUSA-N. The full InChI is InChI=1S/C12H14O4S/c1-9-4-6-11(7-5-9)17(14,15)8-10(2)12(13)16-3/h4-8H,1-3H3/b10-8+.
What are the key properties of methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate?
methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate has a molecular weight of 254.31 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate is sourced from PubChem (CID 14112892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).