4-bromobenzenesulfonate;2-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylpyridin-1-ium

C20H17BrClNO3S — CID 139077113

IUPAC4-bromobenzenesulfonate;2-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccccc1/C=C/c1ccc(Cl)cc1.O=S(=O)([O-])c1ccc(Br)cc1
InChIInChI=1S/C14H13ClN.C6H5BrO3S/c1-16-11-3-2-4-14(16)10-7-12-5-8-13(15)9-6-12;7-5-1-3-6(4-2-5)11(8,9)10/h2-11H,1H3;1-4H,(H,8,9,10)/q+1;/p-1/b10-7+;
InChIKeyWFHOHGOFMXKKCJ-HCUGZAAXSA-M
MW466.78 g/mol
LogP4.69
Rot. Bonds3

About 4-bromobenzenesulfonate;2-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylpyridin-1-ium

4-bromobenzenesulfonate;2-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylpyridin-1-ium (PubChem CID 139077113) has the molecular formula C20H17BrClNO3S and a molecular weight of 466.78 g/mol. Its IUPAC name is 4-bromobenzenesulfonate;2-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-bromobenzenesulfonate;2-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylpyridin-1-ium
PubChem CID139077113
Molecular FormulaC20H17BrClNO3S
Molecular Weight466.78 g/mol
Exact Mass464.98
IUPAC Name4-bromobenzenesulfonate;2-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccccc1/C=C/c1ccc(Cl)cc1.O=S(=O)([O-])c1ccc(Br)cc1
InChIInChI=1S/C14H13ClN.C6H5BrO3S/c1-16-11-3-2-4-14(16)10-7-12-5-8-13(15)9-6-12;7-5-1-3-6(4-2-5)11(8,9)10/h2-11H,1H3;1-4H,(H,8,9,10)/q+1;/p-1/b10-7+;
InChIKeyWFHOHGOFMXKKCJ-HCUGZAAXSA-M
XLogP4.69
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.78
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

4-chlorobenzenesulfonate;N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;hydrate
CID 139081872
4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate
CID 139080569
4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide
CID 139077545
4-chlorobenzenesulfonate;3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole
CID 139077045
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methoxybenzenesulfonate
CID 46934682
4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
CID 5339483
4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol;hydroiodide
CID 126960791
2-[2-(2,6-dichlorophenyl)ethenyl]-1-methylpyridin-1-ium
CID 4172203
2-[(E)-2-(4-chlorophenyl)ethenyl]-1-methoxypyridin-1-ium
CID 101219722
bis(4-chlorobenzenesulfonate);mercury(2+)
CID 22604664
barium(2+);bis(4-bromobenzenesulfonate)
CID 139842323
bis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium
CID 6505042

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzenesulfonate;2-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylpyridin-1-ium?
The IUPAC name of 4-bromobenzenesulfonate;2-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylpyridin-1-ium (CID 139077113) is 4-bromobenzenesulfonate;2-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 4-bromobenzenesulfonate;2-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 4-bromobenzenesulfonate;2-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylpyridin-1-ium is C[n+]1ccccc1/C=C/c1ccc(Cl)cc1.O=S(=O)([O-])c1ccc(Br)cc1.
What is the InChIKey of 4-bromobenzenesulfonate;2-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylpyridin-1-ium?
The InChIKey is WFHOHGOFMXKKCJ-HCUGZAAXSA-M. The full InChI is InChI=1S/C14H13ClN.C6H5BrO3S/c1-16-11-3-2-4-14(16)10-7-12-5-8-13(15)9-6-12;7-5-1-3-6(4-2-5)11(8,9)10/h2-11H,1H3;1-4H,(H,8,9,10)/q+1;/p-1/b10-7+;.
What are the key properties of 4-bromobenzenesulfonate;2-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylpyridin-1-ium?
4-bromobenzenesulfonate;2-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylpyridin-1-ium has a molecular weight of 466.78 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzenesulfonate;2-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 139077113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).