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

C14H18O4S — CID 15111999

IUPACbutyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
SMILESCCCCOC(=O)/C=C/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O4S/c1-3-4-10-18-14(15)9-11-19(16,17)13-7-5-12(2)6-8-13/h5-9,11H,3-4,10H2,1-2H3/b11-9+
InChIKeyYZVPXBSMLXUVCX-PKNBQFBNSA-N
MW282.36 g/mol
LogP2.63
Rot. Bonds6

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

butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate (PubChem CID 15111999) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
PubChem CID15111999
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Namebutyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
SMILESCCCCOC(=O)/C=C/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O4S/c1-3-4-10-18-14(15)9-11-19(16,17)13-7-5-12(2)6-8-13/h5-9,11H,3-4,10H2,1-2H3/b11-9+
InChIKeyYZVPXBSMLXUVCX-PKNBQFBNSA-N
XLogP2.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.63
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'}

Analyze butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate?
The IUPAC name of butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate (CID 15111999) is butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate.
What is the SMILES notation for butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate?
The canonical SMILES for butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate is CCCCOC(=O)/C=C/S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate?
The InChIKey is YZVPXBSMLXUVCX-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H18O4S/c1-3-4-10-18-14(15)9-11-19(16,17)13-7-5-12(2)6-8-13/h5-9,11H,3-4,10H2,1-2H3/b11-9+.
What are the key properties of butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate?
butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate has a molecular weight of 282.36 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate is sourced from PubChem (CID 15111999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).