methyl 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate

C17H15ClO4S — CID 89368182

IUPACmethyl 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/S(=O)(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClO4S/c1-22-17(19)15-6-2-13(3-7-15)10-11-23(20,21)12-14-4-8-16(18)9-5-14/h2-11H,12H2,1H3/b11-10+
InChIKeyUFNNFYQRILSWFW-ZHACJKMWSA-N
MW350.82 g/mol
LogP3.71
Rot. Bonds5

About methyl 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate

methyl 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate (PubChem CID 89368182) has the molecular formula C17H15ClO4S and a molecular weight of 350.82 g/mol. Its IUPAC name is methyl 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate
PubChem CID89368182
Molecular FormulaC17H15ClO4S
Molecular Weight350.82 g/mol
Exact Mass350.04
IUPAC Namemethyl 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/S(=O)(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClO4S/c1-22-17(19)15-6-2-13(3-7-15)10-11-23(20,21)12-14-4-8-16(18)9-5-14/h2-11H,12H2,1H3/b11-10+
InChIKeyUFNNFYQRILSWFW-ZHACJKMWSA-N
XLogP3.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (E)-3-[(4-chlorophenyl)methylsulfonyl]prop-2-enoate
CID 106435818
methyl 4-[(4-chlorophenyl)sulfamoylmethyl]benzoate
CID 92683512
methyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate
CID 17225120
3-[2-[(4-chlorophenyl)methylsulfonyl]ethenyl]furan
CID 85054674
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
methyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate
CID 76878789
1,4-bis[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylmethyl]benzene
CID 5388092
1-[2-(4-fluorophenyl)ethenylsulfonylmethyl]-4-methoxybenzene
CID 54452495
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
methyl 4-[[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]benzoate
CID 5009121
methyl 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoate
CID 126070082
methyl 4-but-1-enylbenzoate
CID 69135322

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate (CID 89368182) is methyl 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate is COC(=O)c1ccc(/C=C/S(=O)(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate?
The InChIKey is UFNNFYQRILSWFW-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H15ClO4S/c1-22-17(19)15-6-2-13(3-7-15)10-11-23(20,21)12-14-4-8-16(18)9-5-14/h2-11H,12H2,1H3/b11-10+.
What are the key properties of methyl 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate?
methyl 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate has a molecular weight of 350.82 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate is sourced from PubChem (CID 89368182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).