methyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate

C24H19NO5S — CID 51138256

IUPACmethyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C(\C#N)S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C24H19NO5S/c1-29-24(26)20-11-7-19(8-12-20)17-30-21-13-9-18(10-14-21)15-23(16-25)31(27,28)22-5-3-2-4-6-22/h2-15H,17H2,1H3/b23-15+
InChIKeyUUPRQEXCTQXVOA-HZHRSRAPSA-N
MW433.49 g/mol
LogP4.39
Rot. Bonds7

About methyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate

methyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate (PubChem CID 51138256) has the molecular formula C24H19NO5S and a molecular weight of 433.49 g/mol. Its IUPAC name is methyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate
PubChem CID51138256
Molecular FormulaC24H19NO5S
Molecular Weight433.49 g/mol
Exact Mass433.10
IUPAC Namemethyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C(\C#N)S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C24H19NO5S/c1-29-24(26)20-11-7-19(8-12-20)17-30-21-13-9-18(10-14-21)15-23(16-25)31(27,28)22-5-3-2-4-6-22/h2-15H,17H2,1H3/b23-15+
InChIKeyUUPRQEXCTQXVOA-HZHRSRAPSA-N
XLogP4.39
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

2-(benzenesulfonyl)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5070643
methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate
CID 2793048
2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4994389
methyl 4-[[4-[(E)-2-cyano-3-(furan-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 9335594
(E)-2-(benzenesulfonyl)-3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 2209005
methyl 4-[[4-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 4025965
methyl 4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzoate
CID 7946008
methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate
CID 17268553
[4-[2-(benzenesulfonyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate
CID 2955588
2-(benzenesulfonyl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5043605
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 4-[[4-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60880616

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate (CID 51138256) is methyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=C(\C#N)S(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate?
The InChIKey is UUPRQEXCTQXVOA-HZHRSRAPSA-N. The full InChI is InChI=1S/C24H19NO5S/c1-29-24(26)20-11-7-19(8-12-20)17-30-21-13-9-18(10-14-21)15-23(16-25)31(27,28)22-5-3-2-4-6-22/h2-15H,17H2,1H3/b23-15+.
What are the key properties of methyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate has a molecular weight of 433.49 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 51138256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).