4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate

C22H24ClNO5S — CID 139080569

IUPAC4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate
SMILESCCOc1ccc(/C=C/c2cccc[n+]2C)cc1.O.O=S(=O)([O-])c1ccc(Cl)cc1
InChIInChI=1S/C16H18NO.C6H5ClO3S.H2O/c1-3-18-16-11-8-14(9-12-16)7-10-15-6-4-5-13-17(15)2;7-5-1-3-6(4-2-5)11(8,9)10;/h4-13H,3H2,1-2H3;1-4H,(H,8,9,10);1H2/q+1;;/p-1/b10-7+;;
InChIKeyXCKKFLOTBLBHOA-WRQJSNHTSA-M
MW449.96 g/mol
LogP3.50
Rot. Bonds5

About 4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate

4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate (PubChem CID 139080569) has the molecular formula C22H24ClNO5S and a molecular weight of 449.96 g/mol. Its IUPAC name is 4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate.

Molecular Properties

Compound Name4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate
PubChem CID139080569
Molecular FormulaC22H24ClNO5S
Molecular Weight449.96 g/mol
Exact Mass449.11
IUPAC Name4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate
SMILESCCOc1ccc(/C=C/c2cccc[n+]2C)cc1.O.O=S(=O)([O-])c1ccc(Cl)cc1
InChIInChI=1S/C16H18NO.C6H5ClO3S.H2O/c1-3-18-16-11-8-14(9-12-16)7-10-15-6-4-5-13-17(15)2;7-5-1-3-6(4-2-5)11(8,9)10;/h4-13H,3H2,1-2H3;1-4H,(H,8,9,10);1H2/q+1;;/p-1/b10-7+;;
InChIKeyXCKKFLOTBLBHOA-WRQJSNHTSA-M
XLogP3.50
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate?
The IUPAC name of 4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate (CID 139080569) is 4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate.
What is the SMILES notation for 4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate?
The canonical SMILES for 4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate is CCOc1ccc(/C=C/c2cccc[n+]2C)cc1.O.O=S(=O)([O-])c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate?
The InChIKey is XCKKFLOTBLBHOA-WRQJSNHTSA-M. The full InChI is InChI=1S/C16H18NO.C6H5ClO3S.H2O/c1-3-18-16-11-8-14(9-12-16)7-10-15-6-4-5-13-17(15)2;7-5-1-3-6(4-2-5)11(8,9)10;/h4-13H,3H2,1-2H3;1-4H,(H,8,9,10);1H2/q+1;;/p-1/b10-7+;;.
What are the key properties of 4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate?
4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate has a molecular weight of 449.96 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate is sourced from PubChem (CID 139080569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).