4-methylbenzenesulfonate;pyridin-1-ium-3-carbonitrile

C13H12N2O3S — CID 165128027

IUPAC4-methylbenzenesulfonate;pyridin-1-ium-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)[O-])cc1.N#Cc1ccc[nH+]c1
InChIInChI=1S/C7H8O3S.C6H4N2/c1-6-2-4-7(5-3-6)11(8,9)10;7-4-6-2-1-3-8-5-6/h2-5H,1H3,(H,8,9,10);1-3,5H
InChIKeyGFOXDZLBHPOEJN-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.27
Rot. Bonds1

About 4-methylbenzenesulfonate;pyridin-1-ium-3-carbonitrile

4-methylbenzenesulfonate;pyridin-1-ium-3-carbonitrile (PubChem CID 165128027) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;pyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name4-methylbenzenesulfonate;pyridin-1-ium-3-carbonitrile
PubChem CID165128027
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name4-methylbenzenesulfonate;pyridin-1-ium-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)[O-])cc1.N#Cc1ccc[nH+]c1
InChIInChI=1S/C7H8O3S.C6H4N2/c1-6-2-4-7(5-3-6)11(8,9)10;7-4-6-2-1-3-8-5-6/h2-5H,1H3,(H,8,9,10);1-3,5H
InChIKeyGFOXDZLBHPOEJN-UHFFFAOYSA-N
XLogP1.27
TPSA95.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
(3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate
CID 54768742
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
sodium;deuterated water;4-methylbenzenesulfonate
CID 121303478
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate
CID 87891553
4-methylbenzenesulfonate;quinolin-1-ium
CID 11702180
N'-(4-cyanophenyl)sulfonyl-4-methylbenzenesulfonohydrazide
CID 8500681

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;pyridin-1-ium-3-carbonitrile?
The IUPAC name of 4-methylbenzenesulfonate;pyridin-1-ium-3-carbonitrile (CID 165128027) is 4-methylbenzenesulfonate;pyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 4-methylbenzenesulfonate;pyridin-1-ium-3-carbonitrile?
The canonical SMILES for 4-methylbenzenesulfonate;pyridin-1-ium-3-carbonitrile is Cc1ccc(S(=O)(=O)[O-])cc1.N#Cc1ccc[nH+]c1.
What is the InChIKey of 4-methylbenzenesulfonate;pyridin-1-ium-3-carbonitrile?
The InChIKey is GFOXDZLBHPOEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H4N2/c1-6-2-4-7(5-3-6)11(8,9)10;7-4-6-2-1-3-8-5-6/h2-5H,1H3,(H,8,9,10);1-3,5H.
What are the key properties of 4-methylbenzenesulfonate;pyridin-1-ium-3-carbonitrile?
4-methylbenzenesulfonate;pyridin-1-ium-3-carbonitrile has a molecular weight of 276.32 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 165128027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).