7-methoxy-2-oxo-2H-1,3-benzoxathiole-5-carbaldehyde

• ChemBase ID: 267236
• Molecular Formular: C9H6O4S
• Molecular Mass: 210.20654
• Monoisotopic Mass: 209.99867967
• SMILES: c12c(sc(=O)o1)cc(cc2OC)C=O
• Canonical SMILES: COc1cc(C=O)cc2c1oc(=O)s2
• InChI: InChI=1S/C9H6O4S/c1-12-6-2-5(4-10)3-7-8(6)13-9(11)14-7/h2-4H,1H3
• InChIKey: CHKUOUCLUGYPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2-oxo-2H-1,3-benzoxathiole-5-carbaldehyde
• IUPAC Traditional name: 7-methoxy-2-oxo-1,3-benzoxathiole-5-carbaldehyde
• Synonyms: 7-methoxy-2-oxo-2H-1,3-benzoxathiole-5-carbaldehyde

Database IDs

• MDL Number: MFCD16547546
• PubChem SID: 164323146
• PubChem CID: 610856

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9138962
• LogD (pH = 7.4): 1.9138962
• Log P: 1.9138962
• Molar Refractivity: 52.0241 cm^3
• Polarizability: 19.750088 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.565

Product Information

• Purity: 95%