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

C20H19ClO4S — CID 23047739

IUPACethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoate
SMILESCCOC(=O)C(CC#Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H19ClO4S/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/h7-14,19H,3,6H2,1-2H3
InChIKeyLGKNGZKHVGBJIC-UHFFFAOYSA-N
MW390.89 g/mol
LogP3.80
Rot. Bonds5

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

ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoate (PubChem CID 23047739) has the molecular formula C20H19ClO4S and a molecular weight of 390.89 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoate
PubChem CID23047739
Molecular FormulaC20H19ClO4S
Molecular Weight390.89 g/mol
Exact Mass390.07
IUPAC Nameethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoate
SMILESCCOC(=O)C(CC#Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H19ClO4S/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/h7-14,19H,3,6H2,1-2H3
InChIKeyLGKNGZKHVGBJIC-UHFFFAOYSA-N
XLogP3.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoate (CID 23047739) is ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoate 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-ynoate?
The InChIKey is LGKNGZKHVGBJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO4S/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/h7-14,19H,3,6H2,1-2H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoate?
ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoate has a molecular weight of 390.89 g/mol, XLogP of 3.80, 5 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-ynoate is sourced from PubChem (CID 23047739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).