4-methylbenzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde

C14H15NO4S — CID 10979250

IUPAC4-methylbenzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde
SMILESC[n+]1ccc(C=O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8NO.C7H8O3S/c1-8-4-2-7(6-9)3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-6H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDRNGPPYFUCOXLW-UHFFFAOYSA-M
MW293.34 g/mol
LogP1.22
Rot. Bonds2

About 4-methylbenzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde

4-methylbenzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde (PubChem CID 10979250) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde.

Molecular Properties

Compound Name4-methylbenzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde
PubChem CID10979250
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name4-methylbenzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde
SMILESC[n+]1ccc(C=O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8NO.C7H8O3S/c1-8-4-2-7(6-9)3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-6H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDRNGPPYFUCOXLW-UHFFFAOYSA-M
XLogP1.22
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzenesulfonate;1,4-dimethylpyridin-1-ium
CID 134158648
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
CID 139054024
4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate
CID 139085512
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide
CID 139077545
sodium;deuterated water;4-methylbenzenesulfonate
CID 121303478
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-methylbenzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde?
The IUPAC name of 4-methylbenzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde (CID 10979250) is 4-methylbenzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde.
What is the SMILES notation for 4-methylbenzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde?
The canonical SMILES for 4-methylbenzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde is C[n+]1ccc(C=O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde?
The InChIKey is DRNGPPYFUCOXLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8NO.C7H8O3S/c1-8-4-2-7(6-9)3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-6H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde?
4-methylbenzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde has a molecular weight of 293.34 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde is sourced from PubChem (CID 10979250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).