4-methylbenzenesulfonate;quinolin-1-ium

C16H15NO3S — CID 11702180

IUPAC4-methylbenzenesulfonate;quinolin-1-ium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.c1ccc2[nH+]cccc2c1
InChIInChI=1S/C9H7N.C7H8O3S/c1-2-6-9-8(4-1)5-3-7-10-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-7H;2-5H,1H3,(H,8,9,10)
InChIKeyRENADKAYIYTQNG-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.55
Rot. Bonds1

About 4-methylbenzenesulfonate;quinolin-1-ium

4-methylbenzenesulfonate;quinolin-1-ium (PubChem CID 11702180) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;quinolin-1-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;quinolin-1-ium
PubChem CID11702180
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name4-methylbenzenesulfonate;quinolin-1-ium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.c1ccc2[nH+]cccc2c1
InChIInChI=1S/C9H7N.C7H8O3S/c1-2-6-9-8(4-1)5-3-7-10-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-7H;2-5H,1H3,(H,8,9,10)
InChIKeyRENADKAYIYTQNG-UHFFFAOYSA-N
XLogP2.55
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanesulfonate;quinolin-1-ium
CID 11521445
quinolin-1-ium sulfamate
CID 11680206
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
4-methylbenzenesulfonate;pyridin-1-ium-2-ol
CID 45157592
2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate
CID 87891553
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
2-(fluoromethyl)pyridin-1-ium;4-methylbenzenesulfonate
CID 18374251
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
1H-benzo[f]benzimidazol-3-ium;4-methylbenzenesulfonate
CID 139632146
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;quinolin-1-ium?
The IUPAC name of 4-methylbenzenesulfonate;quinolin-1-ium (CID 11702180) is 4-methylbenzenesulfonate;quinolin-1-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;quinolin-1-ium?
The canonical SMILES for 4-methylbenzenesulfonate;quinolin-1-ium is Cc1ccc(S(=O)(=O)[O-])cc1.c1ccc2[nH+]cccc2c1.
What is the InChIKey of 4-methylbenzenesulfonate;quinolin-1-ium?
The InChIKey is RENADKAYIYTQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C7H8O3S/c1-2-6-9-8(4-1)5-3-7-10-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-7H;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonate;quinolin-1-ium?
4-methylbenzenesulfonate;quinolin-1-ium has a molecular weight of 301.37 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;quinolin-1-ium is sourced from PubChem (CID 11702180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).