4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid

C11H16O4S — CID 82478576

IUPAC4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid
SMILESCOc1cc(C)c(S(=O)(=O)O)cc1C(C)C
InChIInChI=1S/C11H16O4S/c1-7(2)9-6-11(16(12,13)14)8(3)5-10(9)15-4/h5-7H,1-4H3,(H,12,13,14)
InChIKeyMKQIDDQPDAEUHT-UHFFFAOYSA-N
MW244.31 g/mol
LogP2.37
Rot. Bonds3

About 4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid

4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid (PubChem CID 82478576) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid
PubChem CID82478576
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid
SMILESCOc1cc(C)c(S(=O)(=O)O)cc1C(C)C
InChIInChI=1S/C11H16O4S/c1-7(2)9-6-11(16(12,13)14)8(3)5-10(9)15-4/h5-7H,1-4H3,(H,12,13,14)
InChIKeyMKQIDDQPDAEUHT-UHFFFAOYSA-N
XLogP2.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 52.37
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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Related Compounds

2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonyl chloride
CID 50876030
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylacetonitrile
CID 116853692
methyl 4,5-dimethoxy-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoate
CID 100508887
N-[1-(3,4-dimethylphenyl)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 133162278
4-methoxy-2-methyl-N-[(1R)-1-(2-methylphenyl)ethyl]-5-propan-2-ylbenzenesulfonamide
CID 100647223
(2R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylamino]-2-phenylacetic acid
CID 122069465
N-[(2R)-2-(ethylamino)propyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 120713955
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-methylpropanoic acid
CID 82232441
(3S,4S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103772
4-methoxy-2-methyl-5-propan-2-yl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 99839747
4-methoxy-2-methyl-5-propan-2-yl-N-pyridin-2-ylbenzenesulfonamide
CID 2986032
N-(4-ethylphenyl)-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 100535370

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid?
The IUPAC name of 4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid (CID 82478576) is 4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid.
What is the SMILES notation for 4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid?
The canonical SMILES for 4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid is COc1cc(C)c(S(=O)(=O)O)cc1C(C)C.
What is the InChIKey of 4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid?
The InChIKey is MKQIDDQPDAEUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-7(2)9-6-11(16(12,13)14)8(3)5-10(9)15-4/h5-7H,1-4H3,(H,12,13,14).
What are the key properties of 4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid?
4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid has a molecular weight of 244.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 82478576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).