ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate

C15H20O4S — CID 77223429

IUPACethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate
SMILESCCOC(=O)C(=CC(C)C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H20O4S/c1-5-19-15(16)14(10-11(2)3)12-6-8-13(9-7-12)20(4,17)18/h6-11H,5H2,1-4H3
InChIKeyKVPPTAOFRYXWKN-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.69
Rot. Bonds5

About ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate

ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate (PubChem CID 77223429) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate
PubChem CID77223429
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Nameethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate
SMILESCCOC(=O)C(=CC(C)C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H20O4S/c1-5-19-15(16)14(10-11(2)3)12-6-8-13(9-7-12)20(4,17)18/h6-11H,5H2,1-4H3
InChIKeyKVPPTAOFRYXWKN-UHFFFAOYSA-N
XLogP2.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.69
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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Related Compounds

ethyl (E)-6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate
CID 67084595
ethyl 6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate
CID 67084596
4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoic acid
CID 67483051
ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 67084406
ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 53318984
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161
(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid
CID 18975759
ethyl 2-dibenzothiophen-2-yl-4-methylpent-2-enoate
CID 163662457
(E)-4-(4-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 70223233
ethyl (E)-2-(4-methylphenyl)but-2-enoate
CID 88506230
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate?
The IUPAC name of ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate (CID 77223429) is ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate.
What is the SMILES notation for ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate?
The canonical SMILES for ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate is CCOC(=O)C(=CC(C)C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate?
The InChIKey is KVPPTAOFRYXWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-5-19-15(16)14(10-11(2)3)12-6-8-13(9-7-12)20(4,17)18/h6-11H,5H2,1-4H3.
What are the key properties of ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate?
ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate has a molecular weight of 296.39 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate is sourced from PubChem (CID 77223429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).