4-methoxy-3-methylbenzenesulfinate

C8H9O3S- — CID 23442728

IUPAC4-methoxy-3-methylbenzenesulfinate
SMILESCOc1ccc(S(=O)[O-])cc1C
InChIInChI=1S/C8H10O3S/c1-6-5-7(12(9)10)3-4-8(6)11-2/h3-5H,1-2H3,(H,9,10)/p-1
InChIKeyXTWVVEJUBNEPAE-UHFFFAOYSA-M
MW185.22 g/mol
LogP1.24
Rot. Bonds2

About 4-methoxy-3-methylbenzenesulfinate

4-methoxy-3-methylbenzenesulfinate (PubChem CID 23442728) has the molecular formula C8H9O3S- and a molecular weight of 185.22 g/mol. Its IUPAC name is 4-methoxy-3-methylbenzenesulfinate.

Molecular Properties

Compound Name4-methoxy-3-methylbenzenesulfinate
PubChem CID23442728
Molecular FormulaC8H9O3S-
Molecular Weight185.22 g/mol
Exact Mass185.03
IUPAC Name4-methoxy-3-methylbenzenesulfinate
SMILESCOc1ccc(S(=O)[O-])cc1C
InChIInChI=1S/C8H10O3S/c1-6-5-7(12(9)10)3-4-8(6)11-2/h3-5H,1-2H3,(H,9,10)/p-1
InChIKeyXTWVVEJUBNEPAE-UHFFFAOYSA-M
XLogP1.24
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.24
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

1-(4-methoxy-3-methylphenyl)sulfinylazetidine
CID 167033016
[4-(4-methoxy-3-methylphenyl)sulfinyl-2-methylphenyl] acetate
CID 89408252
4-amino-3-methylbenzenesulfinate
CID 57056703
2-methoxy-5-methylbenzenesulfinate
CID 20648094
sodium 3,4,5-trimethoxybenzenesulfinate
CID 23675416
1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 169444379
sodium 4-cyano-3-methylbenzenesulfinate
CID 130845454
methane;1-methoxy-4-(4-methoxy-3-methylphenyl)-2-methylbenzene
CID 161175155
2,6-dimethoxy-4-methylbenzenesulfinate
CID 57323633
benzene-1,3,5-trisulfinate
CID 22598892
(2,4-dimethylphenyl) sulfite
CID 57159721
1,2-dimethoxy-4-methyl-3-(4-methylphenyl)sulfinylbenzene
CID 76511593

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methylbenzenesulfinate?
The IUPAC name of 4-methoxy-3-methylbenzenesulfinate (CID 23442728) is 4-methoxy-3-methylbenzenesulfinate.
What is the SMILES notation for 4-methoxy-3-methylbenzenesulfinate?
The canonical SMILES for 4-methoxy-3-methylbenzenesulfinate is COc1ccc(S(=O)[O-])cc1C.
What is the InChIKey of 4-methoxy-3-methylbenzenesulfinate?
The InChIKey is XTWVVEJUBNEPAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O3S/c1-6-5-7(12(9)10)3-4-8(6)11-2/h3-5H,1-2H3,(H,9,10)/p-1.
What are the key properties of 4-methoxy-3-methylbenzenesulfinate?
4-methoxy-3-methylbenzenesulfinate has a molecular weight of 185.22 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methylbenzenesulfinate is sourced from PubChem (CID 23442728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).