2-methoxy-5-methylbenzenesulfinate

C8H9O3S- — CID 20648094

IUPAC2-methoxy-5-methylbenzenesulfinate
SMILESCOc1ccc(C)cc1S(=O)[O-]
InChIInChI=1S/C8H10O3S/c1-6-3-4-7(11-2)8(5-6)12(9)10/h3-5H,1-2H3,(H,9,10)/p-1
InChIKeyFJDVWGNJOLTMDX-UHFFFAOYSA-M
MW185.22 g/mol
LogP1.24
Rot. Bonds2

About 2-methoxy-5-methylbenzenesulfinate

2-methoxy-5-methylbenzenesulfinate (PubChem CID 20648094) has the molecular formula C8H9O3S- and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-methoxy-5-methylbenzenesulfinate.

Molecular Properties

Compound Name2-methoxy-5-methylbenzenesulfinate
PubChem CID20648094
Molecular FormulaC8H9O3S-
Molecular Weight185.22 g/mol
Exact Mass185.03
IUPAC Name2-methoxy-5-methylbenzenesulfinate
SMILESCOc1ccc(C)cc1S(=O)[O-]
InChIInChI=1S/C8H10O3S/c1-6-3-4-7(11-2)8(5-6)12(9)10/h3-5H,1-2H3,(H,9,10)/p-1
InChIKeyFJDVWGNJOLTMDX-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

sodium 5-bromo-2-methoxybenzenesulfinate
CID 67162120
sodium 5-chloro-2-methoxybenzenesulfinate
CID 163359752
5-carbamoyl-2-methoxybenzenesulfinate
CID 91195005
N,4-dimethylaniline;2-methoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfinate
CID 54331814
2,6-dimethoxy-4-methylbenzenesulfinate
CID 57323633
4-methoxy-3-methylbenzenesulfinate
CID 23442728
(2,4-dimethylphenyl) sulfite
CID 57159721
1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 169444379
5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate
CID 162457630
4-bromo-1-methoxy-2-[(S)-methylsulfinyl]benzene
CID 165396744
O-(2-methoxy-4-methylphenyl)hydroxylamine
CID 56611281
CID 175002505
CID 175002505

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methylbenzenesulfinate?
The IUPAC name of 2-methoxy-5-methylbenzenesulfinate (CID 20648094) is 2-methoxy-5-methylbenzenesulfinate.
What is the SMILES notation for 2-methoxy-5-methylbenzenesulfinate?
The canonical SMILES for 2-methoxy-5-methylbenzenesulfinate is COc1ccc(C)cc1S(=O)[O-].
What is the InChIKey of 2-methoxy-5-methylbenzenesulfinate?
The InChIKey is FJDVWGNJOLTMDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O3S/c1-6-3-4-7(11-2)8(5-6)12(9)10/h3-5H,1-2H3,(H,9,10)/p-1.
What are the key properties of 2-methoxy-5-methylbenzenesulfinate?
2-methoxy-5-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 2-methoxy-5-methylbenzenesulfinate is sourced from PubChem (CID 20648094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).