1,2-benzoxazol-3-yl methyl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 84304
• Molecular Formular: C9H10NO4PS
• Molecular Mass: 259.218761
• Monoisotopic Mass: 259.00681544
• SMILES: n1c(c2ccccc2o1)O[P+]([S-])(OC)OC
• Canonical SMILES: CO[P+](Oc1noc2c1cccc2)(OC)[S-]
• InChI: InChI=1S/C9H10NO4PS/c1-11-15(16,12-2)14-9-7-5-3-4-6-8(7)13-10-9/h3-6H,1-2H3
• InChIKey: WAXINMOTFOPECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-benzoxazol-3-yl methyl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 1,2-benzoxazol-3-yl methyl methoxy(sulfanylidene)phosphonite
• Synonyms: (1,2-benzisoxazol-3-yloxy)(dimethoxy)phosphoniumthiolate

Database IDs

• MDL Number: MFCD01764497
• PubChem SID: 162071420
• PubChem CID: 2781857

CALCULATED PROPERTIES

• Acid pKa: 6.8185596
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0447242
• LogD (pH = 7.4): 1.4269772
• Log P: 2.0644977
• Molar Refractivity: 63.9505 cm^3
• Polarizability: 26.299795 Å^3
• Polar Surface Area: 53.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true