5-benzoyl-2-methoxybenzenesulfonoperoxoic acid

C14H12O6S — CID 18779398

IUPAC5-benzoyl-2-methoxybenzenesulfonoperoxoic acid
SMILESCOc1ccc(C(=O)c2ccccc2)cc1S(=O)(=O)OO
InChIInChI=1S/C14H12O6S/c1-19-12-8-7-11(9-13(12)21(17,18)20-16)14(15)10-5-3-2-4-6-10/h2-9,16H,1H3
InChIKeyZMFCFKBIOODONE-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.10
Rot. Bonds5

About 5-benzoyl-2-methoxybenzenesulfonoperoxoic acid

5-benzoyl-2-methoxybenzenesulfonoperoxoic acid (PubChem CID 18779398) has the molecular formula C14H12O6S and a molecular weight of 308.31 g/mol. Its IUPAC name is 5-benzoyl-2-methoxybenzenesulfonoperoxoic acid.

Molecular Properties

Compound Name5-benzoyl-2-methoxybenzenesulfonoperoxoic acid
PubChem CID18779398
Molecular FormulaC14H12O6S
Molecular Weight308.31 g/mol
Exact Mass308.04
IUPAC Name5-benzoyl-2-methoxybenzenesulfonoperoxoic acid
SMILESCOc1ccc(C(=O)c2ccccc2)cc1S(=O)(=O)OO
InChIInChI=1S/C14H12O6S/c1-19-12-8-7-11(9-13(12)21(17,18)20-16)14(15)10-5-3-2-4-6-10/h2-9,16H,1H3
InChIKeyZMFCFKBIOODONE-UHFFFAOYSA-N
XLogP2.10
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 5-benzoyl-2-methoxybenzenesulfonoperoxoic 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 5-benzoyl-2-methoxybenzenesulfonoperoxoic acid?
The IUPAC name of 5-benzoyl-2-methoxybenzenesulfonoperoxoic acid (CID 18779398) is 5-benzoyl-2-methoxybenzenesulfonoperoxoic acid.
What is the SMILES notation for 5-benzoyl-2-methoxybenzenesulfonoperoxoic acid?
The canonical SMILES for 5-benzoyl-2-methoxybenzenesulfonoperoxoic acid is COc1ccc(C(=O)c2ccccc2)cc1S(=O)(=O)OO.
What is the InChIKey of 5-benzoyl-2-methoxybenzenesulfonoperoxoic acid?
The InChIKey is ZMFCFKBIOODONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6S/c1-19-12-8-7-11(9-13(12)21(17,18)20-16)14(15)10-5-3-2-4-6-10/h2-9,16H,1H3.
What are the key properties of 5-benzoyl-2-methoxybenzenesulfonoperoxoic acid?
5-benzoyl-2-methoxybenzenesulfonoperoxoic acid has a molecular weight of 308.31 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-2-methoxybenzenesulfonoperoxoic acid is sourced from PubChem (CID 18779398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).