ethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate

C13H16O4S — CID 139784414

IUPACethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H16O4S/c1-4-17-13(14)10(2)8-11-6-5-7-12(9-11)18(3,15)16/h5-9H,4H2,1-3H3/b10-8+
InChIKeyGLKGQBYYSLOMKP-CSKARUKUSA-N
MW268.33 g/mol
LogP2.06
Rot. Bonds4

About ethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate

ethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate (PubChem CID 139784414) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is ethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate
PubChem CID139784414
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Nameethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H16O4S/c1-4-17-13(14)10(2)8-11-6-5-7-12(9-11)18(3,15)16/h5-9H,4H2,1-3H3/b10-8+
InChIKeyGLKGQBYYSLOMKP-CSKARUKUSA-N
XLogP2.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.06
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)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate
CID 104503552
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715
ethyl 3-[3-(2-methoxyethoxy)phenyl]-2-methylprop-2-enoate
CID 175144523
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609
ethyl (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 86626101
ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
CID 104503414
ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate
CID 12604139
ethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 139784419
ethyl (E)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enoate
CID 59893520
N-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide
CID 169465681

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate (CID 139784414) is ethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate is CCOC(=O)/C(C)=C/c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of ethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate?
The InChIKey is GLKGQBYYSLOMKP-CSKARUKUSA-N. The full InChI is InChI=1S/C13H16O4S/c1-4-17-13(14)10(2)8-11-6-5-7-12(9-11)18(3,15)16/h5-9H,4H2,1-3H3/b10-8+.
What are the key properties of ethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate?
ethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate has a molecular weight of 268.33 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 139784414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).