2-methoxy-4-methyl-3-(2-methylphenyl)benzenesulfonic acid

C15H16O4S — CID 141065927

IUPAC2-methoxy-4-methyl-3-(2-methylphenyl)benzenesulfonic acid
SMILESCOc1c(S(=O)(=O)O)ccc(C)c1-c1ccccc1C
InChIInChI=1S/C15H16O4S/c1-10-6-4-5-7-12(10)14-11(2)8-9-13(15(14)19-3)20(16,17)18/h4-9H,1-3H3,(H,16,17,18)
InChIKeyMWDZANFFJORKNE-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.23
Rot. Bonds3

About 2-methoxy-4-methyl-3-(2-methylphenyl)benzenesulfonic acid

2-methoxy-4-methyl-3-(2-methylphenyl)benzenesulfonic acid (PubChem CID 141065927) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-methoxy-4-methyl-3-(2-methylphenyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-methoxy-4-methyl-3-(2-methylphenyl)benzenesulfonic acid
PubChem CID141065927
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name2-methoxy-4-methyl-3-(2-methylphenyl)benzenesulfonic acid
SMILESCOc1c(S(=O)(=O)O)ccc(C)c1-c1ccccc1C
InChIInChI=1S/C15H16O4S/c1-10-6-4-5-7-12(10)14-11(2)8-9-13(15(14)19-3)20(16,17)18/h4-9H,1-3H3,(H,16,17,18)
InChIKeyMWDZANFFJORKNE-UHFFFAOYSA-N
XLogP3.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methyl-3-(2-methylphenyl)benzenesulfonic acid?
The IUPAC name of 2-methoxy-4-methyl-3-(2-methylphenyl)benzenesulfonic acid (CID 141065927) is 2-methoxy-4-methyl-3-(2-methylphenyl)benzenesulfonic acid.
What is the SMILES notation for 2-methoxy-4-methyl-3-(2-methylphenyl)benzenesulfonic acid?
The canonical SMILES for 2-methoxy-4-methyl-3-(2-methylphenyl)benzenesulfonic acid is COc1c(S(=O)(=O)O)ccc(C)c1-c1ccccc1C.
What is the InChIKey of 2-methoxy-4-methyl-3-(2-methylphenyl)benzenesulfonic acid?
The InChIKey is MWDZANFFJORKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S/c1-10-6-4-5-7-12(10)14-11(2)8-9-13(15(14)19-3)20(16,17)18/h4-9H,1-3H3,(H,16,17,18).
What are the key properties of 2-methoxy-4-methyl-3-(2-methylphenyl)benzenesulfonic acid?
2-methoxy-4-methyl-3-(2-methylphenyl)benzenesulfonic acid has a molecular weight of 292.36 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methyl-3-(2-methylphenyl)benzenesulfonic acid is sourced from PubChem (CID 141065927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).