4-methylbenzenesulfonate;tetramethylazanium

C11H19NO3S — CID 6451622

IUPAC4-methylbenzenesulfonate;tetramethylazanium
SMILESC[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C4H12N/c1-6-2-4-7(5-3-6)11(8,9)10;1-5(2,3)4/h2-5H,1H3,(H,8,9,10);1-4H3/q;+1/p-1
InChIKeyFHVCZJGBXWNGIZ-UHFFFAOYSA-M
MW245.34 g/mol
LogP1.22
Rot. Bonds1

About 4-methylbenzenesulfonate;tetramethylazanium

4-methylbenzenesulfonate;tetramethylazanium (PubChem CID 6451622) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;tetramethylazanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;tetramethylazanium
PubChem CID6451622
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name4-methylbenzenesulfonate;tetramethylazanium
SMILESC[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C4H12N/c1-6-2-4-7(5-3-6)11(8,9)10;1-5(2,3)4/h2-5H,1H3,(H,8,9,10);1-4H3/q;+1/p-1
InChIKeyFHVCZJGBXWNGIZ-UHFFFAOYSA-M
XLogP1.22
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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-methylbenzenesulfonate;tetramethylazanium?
The IUPAC name of 4-methylbenzenesulfonate;tetramethylazanium (CID 6451622) is 4-methylbenzenesulfonate;tetramethylazanium.
What is the SMILES notation for 4-methylbenzenesulfonate;tetramethylazanium?
The canonical SMILES for 4-methylbenzenesulfonate;tetramethylazanium is C[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;tetramethylazanium?
The InChIKey is FHVCZJGBXWNGIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S.C4H12N/c1-6-2-4-7(5-3-6)11(8,9)10;1-5(2,3)4/h2-5H,1H3,(H,8,9,10);1-4H3/q;+1/p-1.
What are the key properties of 4-methylbenzenesulfonate;tetramethylazanium?
4-methylbenzenesulfonate;tetramethylazanium has a molecular weight of 245.34 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;tetramethylazanium is sourced from PubChem (CID 6451622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).