2,6-dimethoxy-4-methylbenzenesulfinate

C9H11O4S- — CID 57323633

IUPAC2,6-dimethoxy-4-methylbenzenesulfinate
SMILESCOc1cc(C)cc(OC)c1S(=O)[O-]
InChIInChI=1S/C9H12O4S/c1-6-4-7(12-2)9(14(10)11)8(5-6)13-3/h4-5H,1-3H3,(H,10,11)/p-1
InChIKeyPKWYAKIJZGZUNV-UHFFFAOYSA-M
MW215.25 g/mol
LogP1.25
Rot. Bonds3

About 2,6-dimethoxy-4-methylbenzenesulfinate

2,6-dimethoxy-4-methylbenzenesulfinate (PubChem CID 57323633) has the molecular formula C9H11O4S- and a molecular weight of 215.25 g/mol. Its IUPAC name is 2,6-dimethoxy-4-methylbenzenesulfinate.

Molecular Properties

Compound Name2,6-dimethoxy-4-methylbenzenesulfinate
PubChem CID57323633
Molecular FormulaC9H11O4S-
Molecular Weight215.25 g/mol
Exact Mass215.04
IUPAC Name2,6-dimethoxy-4-methylbenzenesulfinate
SMILESCOc1cc(C)cc(OC)c1S(=O)[O-]
InChIInChI=1S/C9H12O4S/c1-6-4-7(12-2)9(14(10)11)8(5-6)13-3/h4-5H,1-3H3,(H,10,11)/p-1
InChIKeyPKWYAKIJZGZUNV-UHFFFAOYSA-M
XLogP1.25
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-methylbenzenesulfinate
CID 20648094
sodium 4-methoxy-2,6-dimethylbenzenesulfinate
CID 131024567
1,3-dimethoxy-2,5-dimethylbenzene
CID 524839
4-methoxy-3-methylbenzenesulfinate
CID 23442728
sodium 5-chloro-2,4-dimethoxybenzenesulfinate
CID 165456063
sodium 3,4,5-trimethoxybenzenesulfinate
CID 23675416
(2,6-dimethoxy-4-methylphenyl) hypoiodite
CID 163998630
sodium 5-fluoro-2,4-dimethoxybenzenesulfinate
CID 165453935
2,3,5-trimethoxybenzenesulfinate
CID 67493178
sodium 2-bromo-6-fluoro-4-methylbenzenesulfinate
CID 146155210
4-bromo-3-methoxybenzenesulfinate
CID 178140852
2-fluoro-1-methoxy-5-methyl-3-nitrobenzene
CID 131213041

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-methylbenzenesulfinate?
The IUPAC name of 2,6-dimethoxy-4-methylbenzenesulfinate (CID 57323633) is 2,6-dimethoxy-4-methylbenzenesulfinate.
What is the SMILES notation for 2,6-dimethoxy-4-methylbenzenesulfinate?
The canonical SMILES for 2,6-dimethoxy-4-methylbenzenesulfinate is COc1cc(C)cc(OC)c1S(=O)[O-].
What is the InChIKey of 2,6-dimethoxy-4-methylbenzenesulfinate?
The InChIKey is PKWYAKIJZGZUNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O4S/c1-6-4-7(12-2)9(14(10)11)8(5-6)13-3/h4-5H,1-3H3,(H,10,11)/p-1.
What are the key properties of 2,6-dimethoxy-4-methylbenzenesulfinate?
2,6-dimethoxy-4-methylbenzenesulfinate has a molecular weight of 215.25 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-methylbenzenesulfinate is sourced from PubChem (CID 57323633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).