5-hydroxy-7-(4-methylphenyl)-2H-1,3-benzoxathiol-2-one

• ChemBase ID: 230806
• Molecular Formular: C14H10O3S
• Molecular Mass: 258.2924
• Monoisotopic Mass: 258.03506518
• SMILES: c12c(sc(=O)o1)cc(cc2c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1cc(O)cc2c1oc(=O)s2
• InChI: InChI=1S/C14H10O3S/c1-8-2-4-9(5-3-8)11-6-10(15)7-12-13(11)17-14(16)18-12/h2-7,15H,1H3
• InChIKey: RUCVHWRDFXVMMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-7-(4-methylphenyl)-2H-1,3-benzoxathiol-2-one
• IUPAC Traditional name: 5-hydroxy-7-(4-methylphenyl)-1,3-benzoxathiol-2-one
• Synonyms: 5-Hydroxy-7-p-tolyl-benzo[1,3]oxathiol-2-one

Database IDs

• MDL Number: MFCD01829109
• PubChem SID: 164286716
• PubChem CID: 727743

CALCULATED PROPERTIES

• Acid pKa: 7.7038283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.213456
• LogD (pH = 7.4): 4.0423617
• Log P: 4.2161465
• Molar Refractivity: 71.1352 cm^3
• Polarizability: 28.580091 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.648

Product Information

• Purity: 95%