2-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)acetonitrile

• ChemBase ID: 114698
• Molecular Formular: C10H9NO4S
• Molecular Mass: 239.24776
• Monoisotopic Mass: 239.02522877
• SMILES: S(=O)(=O)(c1cc2c(OCCO2)cc1)CC#N
• Canonical SMILES: N#CCS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H9NO4S/c11-3-6-16(12,13)8-1-2-9-10(7-8)15-5-4-14-9/h1-2,7H,4-6H2
• InChIKey: MKLQRUHBXYASQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)acetonitrile
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)acetonitrile
• Synonyms: (2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)acetonitrile

Database IDs

• MDL Number: MFCD07364110
• PubChem SID: 162100665
• PubChem CID: 7536467

CALCULATED PROPERTIES

• Acid pKa: 8.726175
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3189293
• LogD (pH = 7.4): 0.29920346
• Log P: 0.31918672
• Molar Refractivity: 55.8339 cm^3
• Polarizability: 22.401104 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.187

Product Information

• Purity: 95+%