2,3-dihydro-1,4-benzoxathiine-2-carboxylic acid

• ChemBase ID: 265628
• Molecular Formular: C9H8O3S
• Molecular Mass: 196.22302
• Monoisotopic Mass: 196.01941512
• SMILES: C1(Oc2c(SC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1CSc2c(O1)cccc2
• InChI: InChI=1S/C9H8O3S/c10-9(11)7-5-13-8-4-2-1-3-6(8)12-7/h1-4,7H,5H2,(H,10,11)
• InChIKey: ARFWVBWEKBZIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzoxathiine-2-carboxylic acid
• IUPAC Traditional name: 2,3-dihydro-1,4-benzoxathiine-2-carboxylic acid
• Synonyms: 2,3-dihydro-1,4-benzoxathiine-2-carboxylic acid

Database IDs

• MDL Number: MFCD15209551
• PubChem SID: 164321538
• PubChem CID: 13408918

CALCULATED PROPERTIES

• Acid pKa: 3.3237832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45774078
• LogD (pH = 7.4): -1.718433
• Log P: 1.702521
• Molar Refractivity: 49.3442 cm^3
• Polarizability: 19.391905 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.675

Product Information

• Purity: 95%