4-methoxybenzenesulfonyl

• ChemBase ID: 2738
• Molecular Formular: C7H7O3S
• Molecular Mass: 171.19368
• Monoisotopic Mass: 171.01159008
• SMILES: COc1ccc(cc1)[S](=O)=O
• Canonical SMILES: COc1ccc(cc1)[S](=O)=O
• InChI: InChI=1S/C7H7O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5H,1H3
• InChIKey: FQSZSWAWFMGVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzenesulfonyl
• IUPAC Traditional name: 4-methoxybenzenesulfonyl
• Synonyms: 1-Methyloxy-4-Sulfone-Benzene

Database IDs

• PubChem SID: 162103332
• PubChem CID: 46936560

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8636844
• LogD (pH = 7.4): 0.8636844
• Log P: 0.8636844
• Molar Refractivity: 42.5456 cm^3
• Polarizability: 16.658499 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.16
• LOG S: -2.25
• Solubility (Water): 9.59e-01 g/l

DETAILS

DrugBank - DB03033

Drug information: experimental