sodium 4-methoxy-2,6-dimethylbenzenesulfinate

C9H11NaO3S — CID 131024567

IUPACsodium 4-methoxy-2,6-dimethylbenzenesulfinate
SMILESCOc1cc(C)c(S(=O)[O-])c(C)c1.[Na+]
InChIInChI=1S/C9H12O3S.Na/c1-6-4-8(12-3)5-7(2)9(6)13(10)11;/h4-5H,1-3H3,(H,10,11);/q;+1/p-1
InChIKeyFJHCTANTUSTSCA-UHFFFAOYSA-M
MW222.24 g/mol
LogP-1.45
Rot. Bonds2

About sodium 4-methoxy-2,6-dimethylbenzenesulfinate

sodium 4-methoxy-2,6-dimethylbenzenesulfinate (PubChem CID 131024567) has the molecular formula C9H11NaO3S and a molecular weight of 222.24 g/mol. Its IUPAC name is sodium 4-methoxy-2,6-dimethylbenzenesulfinate.

Molecular Properties

Compound Namesodium 4-methoxy-2,6-dimethylbenzenesulfinate
PubChem CID131024567
Molecular FormulaC9H11NaO3S
Molecular Weight222.24 g/mol
Exact Mass222.03
IUPAC Namesodium 4-methoxy-2,6-dimethylbenzenesulfinate
SMILESCOc1cc(C)c(S(=O)[O-])c(C)c1.[Na+]
InChIInChI=1S/C9H12O3S.Na/c1-6-4-8(12-3)5-7(2)9(6)13(10)11;/h4-5H,1-3H3,(H,10,11);/q;+1/p-1
InChIKeyFJHCTANTUSTSCA-UHFFFAOYSA-M
XLogP-1.45
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethoxy-4-methylbenzenesulfinate
CID 57323633
methyl 2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetate
CID 143749579
ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate
CID 143749576
2,3,5-trimethoxybenzenesulfinate
CID 67493178
disodium;anisole;sulfite
CID 158776652
(4-methoxy-2,6-dimethylphenyl)methanamine
CID 82266532
1-methoxy-4-[methyl(sulfinato)amino]benzene
CID 57253510
2-(4-methoxy-2,6-dimethylphenyl)propan-2-amine
CID 82048609
ethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate
CID 143632031
2-amino-1-(4-methoxy-2,6-dimethylphenyl)ethanone
CID 82048603
4-methoxy-3-methylbenzenesulfinate
CID 23442728
2,4-dimethoxy-6-methylaniline;hydrate
CID 172746341

Frequently Asked Questions

What is the IUPAC name of sodium 4-methoxy-2,6-dimethylbenzenesulfinate?
The IUPAC name of sodium 4-methoxy-2,6-dimethylbenzenesulfinate (CID 131024567) is sodium 4-methoxy-2,6-dimethylbenzenesulfinate.
What is the SMILES notation for sodium 4-methoxy-2,6-dimethylbenzenesulfinate?
The canonical SMILES for sodium 4-methoxy-2,6-dimethylbenzenesulfinate is COc1cc(C)c(S(=O)[O-])c(C)c1.[Na+].
What is the InChIKey of sodium 4-methoxy-2,6-dimethylbenzenesulfinate?
The InChIKey is FJHCTANTUSTSCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3S.Na/c1-6-4-8(12-3)5-7(2)9(6)13(10)11;/h4-5H,1-3H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 4-methoxy-2,6-dimethylbenzenesulfinate?
sodium 4-methoxy-2,6-dimethylbenzenesulfinate has a molecular weight of 222.24 g/mol, XLogP of -1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methoxy-2,6-dimethylbenzenesulfinate is sourced from PubChem (CID 131024567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).