(2-methylphenyl)azanium;methyl sulfate

C8H13NO4S — CID 141118228

IUPAC(2-methylphenyl)azanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cc1ccccc1[NH3+]
InChIInChI=1S/C7H9N.CH4O4S/c1-6-4-2-3-5-7(6)8;1-5-6(2,3)4/h2-5H,8H2,1H3;1H3,(H,2,3,4)
InChIKeyRGRSWECUZIBJHQ-UHFFFAOYSA-N
MW219.26 g/mol
LogP-0.04
Rot. Bonds1

About (2-methylphenyl)azanium;methyl sulfate

(2-methylphenyl)azanium;methyl sulfate (PubChem CID 141118228) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is (2-methylphenyl)azanium;methyl sulfate.

Molecular Properties

Compound Name(2-methylphenyl)azanium;methyl sulfate
PubChem CID141118228
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name(2-methylphenyl)azanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cc1ccccc1[NH3+]
InChIInChI=1S/C7H9N.CH4O4S/c1-6-4-2-3-5-7(6)8;1-5-6(2,3)4/h2-5H,8H2,1H3;1H3,(H,2,3,4)
InChIKeyRGRSWECUZIBJHQ-UHFFFAOYSA-N
XLogP-0.04
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl)azanium chloride
CID 11171041
diphenylphosphanium;methyl sulfate
CID 158280708
gold(1+);methyl sulfate
CID 11965801
2-methylisoquinolin-2-ium;methyl sulfate
CID 14342264
1-methoxy-3-methylpyridin-1-ium;methyl sulfate
CID 22168441
methanesulfonate;(2-phenylphenyl)azanium
CID 138453494
sulfuric acid;bis(1,2-xylene)
CID 174805286
2,6-dimethylbenzenesulfonate
CID 3015432
(2-aminophenyl)azanium;(2-azaniumylphenyl)azanium;tris(4-methylbenzenesulfonate)
CID 139051981
2-methylbenzenesulfonate;tetramethylphosphanium
CID 22725746
2,5-dimethyl-3-phenyl-1,2-oxazol-2-ium;methyl sulfate
CID 135052818
2-methylbenzenesulfonamide
CID 6924

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)azanium;methyl sulfate?
The IUPAC name of (2-methylphenyl)azanium;methyl sulfate (CID 141118228) is (2-methylphenyl)azanium;methyl sulfate.
What is the SMILES notation for (2-methylphenyl)azanium;methyl sulfate?
The canonical SMILES for (2-methylphenyl)azanium;methyl sulfate is COS(=O)(=O)[O-].Cc1ccccc1[NH3+].
What is the InChIKey of (2-methylphenyl)azanium;methyl sulfate?
The InChIKey is RGRSWECUZIBJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.CH4O4S/c1-6-4-2-3-5-7(6)8;1-5-6(2,3)4/h2-5H,8H2,1H3;1H3,(H,2,3,4).
What are the key properties of (2-methylphenyl)azanium;methyl sulfate?
(2-methylphenyl)azanium;methyl sulfate has a molecular weight of 219.26 g/mol, XLogP of -0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)azanium;methyl sulfate is sourced from PubChem (CID 141118228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).