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

C15H20O4S — CID 10085932

IUPACbutyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
SMILESCCCCOC(=O)/C(C)=C/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O4S/c1-4-5-10-19-15(16)13(3)11-20(17,18)14-8-6-12(2)7-9-14/h6-9,11H,4-5,10H2,1-3H3/b13-11+
InChIKeyICWOZQYDCFYQHZ-ACCUITESSA-N
MW296.39 g/mol
LogP3.02
Rot. Bonds6

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

butyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate (PubChem CID 10085932) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is butyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
PubChem CID10085932
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Namebutyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
SMILESCCCCOC(=O)/C(C)=C/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O4S/c1-4-5-10-19-15(16)13(3)11-20(17,18)14-8-6-12(2)7-9-14/h6-9,11H,4-5,10H2,1-3H3/b13-11+
InChIKeyICWOZQYDCFYQHZ-ACCUITESSA-N
XLogP3.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate?
The IUPAC name of butyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate (CID 10085932) is butyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate.
What is the SMILES notation for butyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate?
The canonical SMILES for butyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate is CCCCOC(=O)/C(C)=C/S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of butyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate?
The InChIKey is ICWOZQYDCFYQHZ-ACCUITESSA-N. The full InChI is InChI=1S/C15H20O4S/c1-4-5-10-19-15(16)13(3)11-20(17,18)14-8-6-12(2)7-9-14/h6-9,11H,4-5,10H2,1-3H3/b13-11+.
What are the key properties of butyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate?
butyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate has a molecular weight of 296.39 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate is sourced from PubChem (CID 10085932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).