4-methoxy-2-(trimethylazaniumyl)benzenesulfinate

C10H15NO3S — CID 174523350

IUPAC4-methoxy-2-(trimethylazaniumyl)benzenesulfinate
SMILESCOc1ccc(S(=O)[O-])c([N+](C)(C)C)c1
InChIInChI=1S/C10H15NO3S/c1-11(2,3)9-7-8(14-4)5-6-10(9)15(12)13/h5-7H,1-4H3
InChIKeyJDYUEVOTILHIGJ-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.13
Rot. Bonds3

About 4-methoxy-2-(trimethylazaniumyl)benzenesulfinate

4-methoxy-2-(trimethylazaniumyl)benzenesulfinate (PubChem CID 174523350) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 4-methoxy-2-(trimethylazaniumyl)benzenesulfinate.

Molecular Properties

Compound Name4-methoxy-2-(trimethylazaniumyl)benzenesulfinate
PubChem CID174523350
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name4-methoxy-2-(trimethylazaniumyl)benzenesulfinate
SMILESCOc1ccc(S(=O)[O-])c([N+](C)(C)C)c1
InChIInChI=1S/C10H15NO3S/c1-11(2,3)9-7-8(14-4)5-6-10(9)15(12)13/h5-7H,1-4H3
InChIKeyJDYUEVOTILHIGJ-UHFFFAOYSA-N
XLogP1.13
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-formyl-5-methoxyphenyl)-trimethylazanium
CID 57461915
2,3,5-trimethoxybenzenesulfinate
CID 67493178
1-methoxy-4-[methyl(sulfinato)amino]benzene
CID 57253510
sodium (4-methoxyphenyl) sulfite
CID 175083766
1-methoxy-4-(113C)methylsulfinylbenzene
CID 58500277
4-(3-methoxyphenyl)benzenesulfinate
CID 57318230
sodium 4-methoxy-2,6-dimethylbenzenesulfinate
CID 131024567
potassium 2-methoxybenzenesulfinate
CID 70117508
disodium;anisole;sulfite
CID 158776652
3-(2-hydroxy-4-methoxyphenyl)benzenesulfinate
CID 175483701
sodium 5-bromo-2-methoxybenzenesulfinate
CID 67162120
5-methoxy-2-[(S)-[2-(methylcarbamoyl)phenyl]sulfinyl]benzoate
CID 11888553

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(trimethylazaniumyl)benzenesulfinate?
The IUPAC name of 4-methoxy-2-(trimethylazaniumyl)benzenesulfinate (CID 174523350) is 4-methoxy-2-(trimethylazaniumyl)benzenesulfinate.
What is the SMILES notation for 4-methoxy-2-(trimethylazaniumyl)benzenesulfinate?
The canonical SMILES for 4-methoxy-2-(trimethylazaniumyl)benzenesulfinate is COc1ccc(S(=O)[O-])c([N+](C)(C)C)c1.
What is the InChIKey of 4-methoxy-2-(trimethylazaniumyl)benzenesulfinate?
The InChIKey is JDYUEVOTILHIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-11(2,3)9-7-8(14-4)5-6-10(9)15(12)13/h5-7H,1-4H3.
What are the key properties of 4-methoxy-2-(trimethylazaniumyl)benzenesulfinate?
4-methoxy-2-(trimethylazaniumyl)benzenesulfinate has a molecular weight of 229.30 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(trimethylazaniumyl)benzenesulfinate is sourced from PubChem (CID 174523350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).