2-methoxy-3-methylbenzenesulfinic acid

C8H10O3S — CID 147294826

IUPAC2-methoxy-3-methylbenzenesulfinic acid
SMILESCOc1c(C)cccc1S(=O)O
InChIInChI=1S/C8H10O3S/c1-6-4-3-5-7(12(9)10)8(6)11-2/h3-5H,1-2H3,(H,9,10)
InChIKeyPKHYIDWHDMSVOF-UHFFFAOYSA-N
MW186.23 g/mol
LogP1.58
Rot. Bonds2

About 2-methoxy-3-methylbenzenesulfinic acid

2-methoxy-3-methylbenzenesulfinic acid (PubChem CID 147294826) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is 2-methoxy-3-methylbenzenesulfinic acid.

Molecular Properties

Compound Name2-methoxy-3-methylbenzenesulfinic acid
PubChem CID147294826
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Name2-methoxy-3-methylbenzenesulfinic acid
SMILESCOc1c(C)cccc1S(=O)O
InChIInChI=1S/C8H10O3S/c1-6-4-3-5-7(12(9)10)8(6)11-2/h3-5H,1-2H3,(H,9,10)
InChIKeyPKHYIDWHDMSVOF-UHFFFAOYSA-N
XLogP1.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methoxynaphthalene-1-sulfinic acid
CID 21331486
2-methoxy-3-methyl-N-phenylbenzenesulfinamide
CID 21135236
2-methoxybenzenesulfinic acid;zinc
CID 175016195
2-methoxy-1-methyl-3-(sulfonylamino)benzene
CID 175910756
7-methylnaphthalene-1-sulfinic acid
CID 71250211
CID 175079027
CID 175079027
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
benzene-1,2-disulfinic acid
CID 19813698
2,6-dimethoxybenzenesulfinic acid
CID 12746143
2-(2-bromo-3-methoxyphenyl)benzenesulfinic acid
CID 118689823
5-(2-methoxy-3-methylphenyl)-4-methylpyridine-2-carboxylic acid
CID 167486684
N,N-diethyl-2-methoxy-3-methylbenzamide
CID 12902424

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-methylbenzenesulfinic acid?
The IUPAC name of 2-methoxy-3-methylbenzenesulfinic acid (CID 147294826) is 2-methoxy-3-methylbenzenesulfinic acid.
What is the SMILES notation for 2-methoxy-3-methylbenzenesulfinic acid?
The canonical SMILES for 2-methoxy-3-methylbenzenesulfinic acid is COc1c(C)cccc1S(=O)O.
What is the InChIKey of 2-methoxy-3-methylbenzenesulfinic acid?
The InChIKey is PKHYIDWHDMSVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-6-4-3-5-7(12(9)10)8(6)11-2/h3-5H,1-2H3,(H,9,10).
What are the key properties of 2-methoxy-3-methylbenzenesulfinic acid?
2-methoxy-3-methylbenzenesulfinic acid has a molecular weight of 186.23 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-methylbenzenesulfinic acid is sourced from PubChem (CID 147294826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).