trimethyl-(2-methylphenoxy)sulfonylazanium

C10H16NO3S+ — CID 123893874

IUPACtrimethyl-(2-methylphenoxy)sulfonylazanium
SMILESCc1ccccc1OS(=O)(=O)[N+](C)(C)C
InChIInChI=1S/C10H16NO3S/c1-9-7-5-6-8-10(9)14-15(12,13)11(2,3)4/h5-8H,1-4H3/q+1
InChIKeyWHUSUSYAOPRCPS-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.32
Rot. Bonds3

About trimethyl-(2-methylphenoxy)sulfonylazanium

trimethyl-(2-methylphenoxy)sulfonylazanium (PubChem CID 123893874) has the molecular formula C10H16NO3S+ and a molecular weight of 230.31 g/mol. Its IUPAC name is trimethyl-(2-methylphenoxy)sulfonylazanium.

Molecular Properties

Compound Nametrimethyl-(2-methylphenoxy)sulfonylazanium
PubChem CID123893874
Molecular FormulaC10H16NO3S+
Molecular Weight230.31 g/mol
Exact Mass230.08
IUPAC Nametrimethyl-(2-methylphenoxy)sulfonylazanium
SMILESCc1ccccc1OS(=O)(=O)[N+](C)(C)C
InChIInChI=1S/C10H16NO3S/c1-9-7-5-6-8-10(9)14-15(12,13)11(2,3)4/h5-8H,1-4H3/q+1
InChIKeyWHUSUSYAOPRCPS-UHFFFAOYSA-N
XLogP1.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methylphenyl sulfamate
CID 12411101
o-Cresol sulfate
CID 11615528
2-Isopropylphenyl sulfamate
CID 23161118
[2-(2-Methylpropyl)phenyl] sulfamate
CID 24761700
[4-Fluoro-2-(2-methylpropyl)phenyl] sulfamate
CID 24761691
Nonylphenyl hydrogen sulphate
CID 3025046
(4-Fluoro-2-prop-2-enylphenyl) sulfamate
CID 85970511
Azanium (2-nonylphenyl) sulfate
CID 3025045
Dimethylsulfamic acid 4-(trifluoromethyl)phenyl ester
CID 44622898
2-Ethylphenylsulfate
CID 66796288
Tolyl fluorosulfate
CID 129693799
4-cyanophenyl N,N-dimethylsulfamate
CID 2739981

Frequently Asked Questions

What is the IUPAC name of trimethyl-(2-methylphenoxy)sulfonylazanium?
The IUPAC name of trimethyl-(2-methylphenoxy)sulfonylazanium (CID 123893874) is trimethyl-(2-methylphenoxy)sulfonylazanium.
What is the SMILES notation for trimethyl-(2-methylphenoxy)sulfonylazanium?
The canonical SMILES for trimethyl-(2-methylphenoxy)sulfonylazanium is Cc1ccccc1OS(=O)(=O)[N+](C)(C)C.
What is the InChIKey of trimethyl-(2-methylphenoxy)sulfonylazanium?
The InChIKey is WHUSUSYAOPRCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16NO3S/c1-9-7-5-6-8-10(9)14-15(12,13)11(2,3)4/h5-8H,1-4H3/q+1.
What are the key properties of trimethyl-(2-methylphenoxy)sulfonylazanium?
trimethyl-(2-methylphenoxy)sulfonylazanium has a molecular weight of 230.31 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(2-methylphenoxy)sulfonylazanium is sourced from PubChem (CID 123893874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).