4-chlorobenzenesulfonate;3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole

C22H19ClN2O3S — CID 139077045

IUPAC4-chlorobenzenesulfonate;3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole
SMILESC[n+]1ccccc1/C=C/c1c[nH]c2ccccc12.O=S(=O)([O-])c1ccc(Cl)cc1
InChIInChI=1S/C16H14N2.C6H5ClO3S/c1-18-11-5-4-6-14(18)10-9-13-12-17-16-8-3-2-7-15(13)16;7-5-1-3-6(4-2-5)11(8,9)10/h2-12H,1H3;1-4H,(H,8,9,10)
InChIKeyXXKMEOBXRSCRGR-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.41
Rot. Bonds3

About 4-chlorobenzenesulfonate;3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole

4-chlorobenzenesulfonate;3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole (PubChem CID 139077045) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is 4-chlorobenzenesulfonate;3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole.

Molecular Properties

Compound Name4-chlorobenzenesulfonate;3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole
PubChem CID139077045
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC Name4-chlorobenzenesulfonate;3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole
SMILESC[n+]1ccccc1/C=C/c1c[nH]c2ccccc12.O=S(=O)([O-])c1ccc(Cl)cc1
InChIInChI=1S/C16H14N2.C6H5ClO3S/c1-18-11-5-4-6-14(18)10-9-13-12-17-16-8-3-2-7-15(13)16;7-5-1-3-6(4-2-5)11(8,9)10/h2-12H,1H3;1-4H,(H,8,9,10)
InChIKeyXXKMEOBXRSCRGR-UHFFFAOYSA-N
XLogP4.41
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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;3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole?
The IUPAC name of 4-chlorobenzenesulfonate;3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole (CID 139077045) is 4-chlorobenzenesulfonate;3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole.
What is the SMILES notation for 4-chlorobenzenesulfonate;3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole?
The canonical SMILES for 4-chlorobenzenesulfonate;3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole is C[n+]1ccccc1/C=C/c1c[nH]c2ccccc12.O=S(=O)([O-])c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzenesulfonate;3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole?
The InChIKey is XXKMEOBXRSCRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2.C6H5ClO3S/c1-18-11-5-4-6-14(18)10-9-13-12-17-16-8-3-2-7-15(13)16;7-5-1-3-6(4-2-5)11(8,9)10/h2-12H,1H3;1-4H,(H,8,9,10).
What are the key properties of 4-chlorobenzenesulfonate;3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole?
4-chlorobenzenesulfonate;3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole has a molecular weight of 426.93 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenesulfonate;3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole is sourced from PubChem (CID 139077045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).