ethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate

C19H20O4S — CID 71566919

IUPACethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20O4S/c1-3-23-19(20)17(13-16-7-5-4-6-8-16)14-24(21,22)18-11-9-15(2)10-12-18/h4-13H,3,14H2,1-2H3/b17-13+
InChIKeyKMYBYPFPIYHCTF-GHRIWEEISA-N
MW344.43 g/mol
LogP3.42
Rot. Bonds6

About ethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate

ethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate (PubChem CID 71566919) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is ethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate
PubChem CID71566919
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Nameethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20O4S/c1-3-23-19(20)17(13-16-7-5-4-6-8-16)14-24(21,22)18-11-9-15(2)10-12-18/h4-13H,3,14H2,1-2H3/b17-13+
InChIKeyKMYBYPFPIYHCTF-GHRIWEEISA-N
XLogP3.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.42
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

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
Ethyl 6-benzylsulfonylcyclohexene-1-carboxylate
CID 22026135
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
Methyl 3-[(4-methylphenyl)sulfonyl]acrylate
CID 832397
methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 14112892
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate
CID 57392235
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
Methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 759357
Methyl 2,5-dihydro-4-[[(4-methylphenyl)sulfonyl]oxy]-3-thiophenecarboxylate
CID 2820768

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate (CID 71566919) is ethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate is CCOC(=O)/C(=C/c1ccccc1)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate?
The InChIKey is KMYBYPFPIYHCTF-GHRIWEEISA-N. The full InChI is InChI=1S/C19H20O4S/c1-3-23-19(20)17(13-16-7-5-4-6-8-16)14-24(21,22)18-11-9-15(2)10-12-18/h4-13H,3,14H2,1-2H3/b17-13+.
What are the key properties of ethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate?
ethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate has a molecular weight of 344.43 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 71566919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).