4-methoxybenzenesulfonic acid

C7H8O4S — CID 604723

IUPAC4-methoxybenzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O4S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H,8,9,10)
InChIKeyIWYVYUZADLIDEY-UHFFFAOYSA-N
MW188.20 g/mol
LogP0.94
Rot. Bonds2

About 4-methoxybenzenesulfonic acid

4-methoxybenzenesulfonic acid (PubChem CID 604723) has the molecular formula C7H8O4S and a molecular weight of 188.20 g/mol. Its IUPAC name is 4-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name4-methoxybenzenesulfonic acid
PubChem CID604723
Molecular FormulaC7H8O4S
Molecular Weight188.20 g/mol
Exact Mass188.01
IUPAC Name4-methoxybenzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O4S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H,8,9,10)
InChIKeyIWYVYUZADLIDEY-UHFFFAOYSA-N
XLogP0.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methoxybenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methoxybenzenesulfonic acid?
The IUPAC name of 4-methoxybenzenesulfonic acid (CID 604723) is 4-methoxybenzenesulfonic acid.
What is the SMILES notation for 4-methoxybenzenesulfonic acid?
The canonical SMILES for 4-methoxybenzenesulfonic acid is COc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methoxybenzenesulfonic acid?
The InChIKey is IWYVYUZADLIDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methoxybenzenesulfonic acid?
4-methoxybenzenesulfonic acid has a molecular weight of 188.20 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybenzenesulfonic acid is sourced from PubChem (CID 604723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).