ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate

C20H21ClO4S — CID 54056618

IUPACethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate
SMILESCCOC(=O)C(CC=Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21ClO4S/c1-3-25-20(22)19(6-4-5-16-9-11-17(21)12-10-16)26(23,24)18-13-7-15(2)8-14-18/h4-5,7-14,19H,3,6H2,1-2H3
InChIKeyLWSBXZTUYKJSHZ-UHFFFAOYSA-N
MW392.90 g/mol
LogP4.46
Rot. Bonds7

About ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate

ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate (PubChem CID 54056618) has the molecular formula C20H21ClO4S and a molecular weight of 392.90 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate
PubChem CID54056618
Molecular FormulaC20H21ClO4S
Molecular Weight392.90 g/mol
Exact Mass392.08
IUPAC Nameethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate
SMILESCCOC(=O)C(CC=Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21ClO4S/c1-3-25-20(22)19(6-4-5-16-9-11-17(21)12-10-16)26(23,24)18-13-7-15(2)8-14-18/h4-5,7-14,19H,3,6H2,1-2H3
InChIKeyLWSBXZTUYKJSHZ-UHFFFAOYSA-N
XLogP4.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.90
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate (CID 54056618) is ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate is CCOC(=O)C(CC=Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate?
The InChIKey is LWSBXZTUYKJSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4S/c1-3-25-20(22)19(6-4-5-16-9-11-17(21)12-10-16)26(23,24)18-13-7-15(2)8-14-18/h4-5,7-14,19H,3,6H2,1-2H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate?
ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate has a molecular weight of 392.90 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate is sourced from PubChem (CID 54056618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).