4-methylbenzenesulfonate;(2-oxo-2-phenylmethoxyethyl)azanium

C16H19NO5S — CID 11024199

IUPAC4-methylbenzenesulfonate;(2-oxo-2-phenylmethoxyethyl)azanium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.[NH3+]CC(=O)OCc1ccccc1
InChIInChI=1S/C9H11NO2.C7H8O3S/c10-6-9(11)12-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-7,10H2;2-5H,1H3,(H,8,9,10)
InChIKeyWJKJXKRHMUXQSL-UHFFFAOYSA-N
MW337.40 g/mol
LogP0.87
Rot. Bonds4

About 4-methylbenzenesulfonate;(2-oxo-2-phenylmethoxyethyl)azanium

4-methylbenzenesulfonate;(2-oxo-2-phenylmethoxyethyl)azanium (PubChem CID 11024199) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;(2-oxo-2-phenylmethoxyethyl)azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;(2-oxo-2-phenylmethoxyethyl)azanium
PubChem CID11024199
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name4-methylbenzenesulfonate;(2-oxo-2-phenylmethoxyethyl)azanium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.[NH3+]CC(=O)OCc1ccccc1
InChIInChI=1S/C9H11NO2.C7H8O3S/c10-6-9(11)12-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-7,10H2;2-5H,1H3,(H,8,9,10)
InChIKeyWJKJXKRHMUXQSL-UHFFFAOYSA-N
XLogP0.87
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;(2-oxo-2-phenylmethoxyethyl)azanium?
The IUPAC name of 4-methylbenzenesulfonate;(2-oxo-2-phenylmethoxyethyl)azanium (CID 11024199) is 4-methylbenzenesulfonate;(2-oxo-2-phenylmethoxyethyl)azanium.
What is the SMILES notation for 4-methylbenzenesulfonate;(2-oxo-2-phenylmethoxyethyl)azanium?
The canonical SMILES for 4-methylbenzenesulfonate;(2-oxo-2-phenylmethoxyethyl)azanium is Cc1ccc(S(=O)(=O)[O-])cc1.[NH3+]CC(=O)OCc1ccccc1.
What is the InChIKey of 4-methylbenzenesulfonate;(2-oxo-2-phenylmethoxyethyl)azanium?
The InChIKey is WJKJXKRHMUXQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C7H8O3S/c10-6-9(11)12-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-7,10H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonate;(2-oxo-2-phenylmethoxyethyl)azanium?
4-methylbenzenesulfonate;(2-oxo-2-phenylmethoxyethyl)azanium has a molecular weight of 337.40 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;(2-oxo-2-phenylmethoxyethyl)azanium is sourced from PubChem (CID 11024199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).