4-methylbenzenesulfonate;trimethyl(2-propanoyloxyethyl)azanium

C15H25NO5S — CID 44630436

IUPAC4-methylbenzenesulfonate;trimethyl(2-propanoyloxyethyl)azanium
SMILESCCC(=O)OCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H18NO2.C7H8O3S/c1-5-8(10)11-7-6-9(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyQEWHHEJZLZTUQT-UHFFFAOYSA-M
MW331.43 g/mol
LogP1.54
Rot. Bonds5

About 4-methylbenzenesulfonate;trimethyl(2-propanoyloxyethyl)azanium

4-methylbenzenesulfonate;trimethyl(2-propanoyloxyethyl)azanium (PubChem CID 44630436) has the molecular formula C15H25NO5S and a molecular weight of 331.43 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;trimethyl(2-propanoyloxyethyl)azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;trimethyl(2-propanoyloxyethyl)azanium
PubChem CID44630436
Molecular FormulaC15H25NO5S
Molecular Weight331.43 g/mol
Exact Mass331.15
IUPAC Name4-methylbenzenesulfonate;trimethyl(2-propanoyloxyethyl)azanium
SMILESCCC(=O)OCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H18NO2.C7H8O3S/c1-5-8(10)11-7-6-9(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyQEWHHEJZLZTUQT-UHFFFAOYSA-M
XLogP1.54
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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;trimethyl(2-propanoyloxyethyl)azanium?
The IUPAC name of 4-methylbenzenesulfonate;trimethyl(2-propanoyloxyethyl)azanium (CID 44630436) is 4-methylbenzenesulfonate;trimethyl(2-propanoyloxyethyl)azanium.
What is the SMILES notation for 4-methylbenzenesulfonate;trimethyl(2-propanoyloxyethyl)azanium?
The canonical SMILES for 4-methylbenzenesulfonate;trimethyl(2-propanoyloxyethyl)azanium is CCC(=O)OCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;trimethyl(2-propanoyloxyethyl)azanium?
The InChIKey is QEWHHEJZLZTUQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18NO2.C7H8O3S/c1-5-8(10)11-7-6-9(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;trimethyl(2-propanoyloxyethyl)azanium?
4-methylbenzenesulfonate;trimethyl(2-propanoyloxyethyl)azanium has a molecular weight of 331.43 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;trimethyl(2-propanoyloxyethyl)azanium is sourced from PubChem (CID 44630436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).