7,8-dimethoxy-1-oxo-1H-isothiochromene-3-carboxylic acid

• ChemBase ID: 113678
• Molecular Formular: C12H10O5S
• Molecular Mass: 266.2698
• Monoisotopic Mass: 266.02489442
• SMILES: c1(=O)c2c(cc(s1)C(=O)O)ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)sc(c2)C(=O)O
• InChI: InChI=1S/C12H10O5S/c1-16-7-4-3-6-5-8(11(13)14)18-12(15)9(6)10(7)17-2/h3-5H,1-2H3,(H,13,14)
• InChIKey: UZOICEKOYMNEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-1-oxo-1H-isothiochromene-3-carboxylic acid
• IUPAC Traditional name: 7,8-dimethoxy-1-oxoisothiochromene-3-carboxylic acid
• Synonyms: 7,8-Dimethoxy-1-oxo-1H-isothiochromene-3-carboxylic acid

Database IDs

• MDL Number: MFCD04481451
• PubChem SID: 162098447
• PubChem CID: 958535

CALCULATED PROPERTIES

• Acid pKa: 2.9487433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7000863
• LogD (pH = 7.4): -1.6713989
• Log P: 1.8089699
• Molar Refractivity: 68.161 cm^3
• Polarizability: 25.58387 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.22674

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds