ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate

C20H21ClO4S — CID 57127688

IUPACethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate
SMILESCCOC(=O)C(CC)=C(c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H21ClO4S/c1-4-18(20(22)25-5-2)19(14-6-10-16(21)11-7-14)15-8-12-17(13-9-15)26(3,23)24/h6-13H,4-5H2,1-3H3
InChIKeyOVRHMZMQTPLJCH-UHFFFAOYSA-N
MW392.90 g/mol
LogP4.52
Rot. Bonds6

About ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate

ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate (PubChem CID 57127688) has the molecular formula C20H21ClO4S and a molecular weight of 392.90 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate
PubChem CID57127688
Molecular FormulaC20H21ClO4S
Molecular Weight392.90 g/mol
Exact Mass392.08
IUPAC Nameethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate
SMILESCCOC(=O)C(CC)=C(c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H21ClO4S/c1-4-18(20(22)25-5-2)19(14-6-10-16(21)11-7-14)15-8-12-17(13-9-15)26(3,23)24/h6-13H,4-5H2,1-3H3
InChIKeyOVRHMZMQTPLJCH-UHFFFAOYSA-N
XLogP4.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.90
LogP ≤ 54.52
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

2-(4''-Chloro-biphenyl-4-sulfonyl)-pentanoic acid
CID 44411812
4-Chlorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1309944
Sodium 4-(4-chlorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)-5-oxofuran-2-olate
CID 44402559
3-(2-Chlorophenyl)-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone
CID 15524019
(5Z)-5-[(4-chlorophenyl)methylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one
CID 71740218
ethyl (2Z)-2-[(4-chlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 15527371
3-((3-Chlorophenyl)(4-(methylsulfonyl)phenyl)methylene)dihydro-2(3H)-furanone, (3Z)-
CID 9799088
2(3H)-Furanone, 3-((4-chlorophenyl)(4-(methylsulfonyl)phenyl)methylene)dihydro-, (3Z)-
CID 9809873
4-(2-chloro-4-fluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
CID 18400250
4-(4-chloro-2-fluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
CID 18400251
4-(4-chlorophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
CID 18754457
4-(4-chlorophenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
CID 18754841

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate (CID 57127688) is ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate is CCOC(=O)C(CC)=C(c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate?
The InChIKey is OVRHMZMQTPLJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4S/c1-4-18(20(22)25-5-2)19(14-6-10-16(21)11-7-14)15-8-12-17(13-9-15)26(3,23)24/h6-13H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate?
ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate has a molecular weight of 392.90 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate is sourced from PubChem (CID 57127688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).