2-(5-hydroxy-2-methylphenyl)sulfonyloxyethyl-trimethylazanium

C12H20NO4S+ — CID 87136376

IUPAC2-(5-hydroxy-2-methylphenyl)sulfonyloxyethyl-trimethylazanium
SMILESCc1ccc(O)cc1S(=O)(=O)OCC[N+](C)(C)C
InChIInChI=1S/C12H19NO4S/c1-10-5-6-11(14)9-12(10)18(15,16)17-8-7-13(2,3)4/h5-6,9H,7-8H2,1-4H3/p+1
InChIKeyAOYFVCLCZLVBNV-UHFFFAOYSA-O
MW274.36 g/mol
LogP1.11
Rot. Bonds5

About 2-(5-hydroxy-2-methylphenyl)sulfonyloxyethyl-trimethylazanium

2-(5-hydroxy-2-methylphenyl)sulfonyloxyethyl-trimethylazanium (PubChem CID 87136376) has the molecular formula C12H20NO4S+ and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(5-hydroxy-2-methylphenyl)sulfonyloxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-(5-hydroxy-2-methylphenyl)sulfonyloxyethyl-trimethylazanium
PubChem CID87136376
Molecular FormulaC12H20NO4S+
Molecular Weight274.36 g/mol
Exact Mass274.11
IUPAC Name2-(5-hydroxy-2-methylphenyl)sulfonyloxyethyl-trimethylazanium
SMILESCc1ccc(O)cc1S(=O)(=O)OCC[N+](C)(C)C
InChIInChI=1S/C12H19NO4S/c1-10-5-6-11(14)9-12(10)18(15,16)17-8-7-13(2,3)4/h5-6,9H,7-8H2,1-4H3/p+1
InChIKeyAOYFVCLCZLVBNV-UHFFFAOYSA-O
XLogP1.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-2-methylphenyl)sulfonyloxyethyl-trimethylazanium?
The IUPAC name of 2-(5-hydroxy-2-methylphenyl)sulfonyloxyethyl-trimethylazanium (CID 87136376) is 2-(5-hydroxy-2-methylphenyl)sulfonyloxyethyl-trimethylazanium.
What is the SMILES notation for 2-(5-hydroxy-2-methylphenyl)sulfonyloxyethyl-trimethylazanium?
The canonical SMILES for 2-(5-hydroxy-2-methylphenyl)sulfonyloxyethyl-trimethylazanium is Cc1ccc(O)cc1S(=O)(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-(5-hydroxy-2-methylphenyl)sulfonyloxyethyl-trimethylazanium?
The InChIKey is AOYFVCLCZLVBNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19NO4S/c1-10-5-6-11(14)9-12(10)18(15,16)17-8-7-13(2,3)4/h5-6,9H,7-8H2,1-4H3/p+1.
What are the key properties of 2-(5-hydroxy-2-methylphenyl)sulfonyloxyethyl-trimethylazanium?
2-(5-hydroxy-2-methylphenyl)sulfonyloxyethyl-trimethylazanium has a molecular weight of 274.36 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-2-methylphenyl)sulfonyloxyethyl-trimethylazanium is sourced from PubChem (CID 87136376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).