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

• ChemBase ID: 84303
• Molecular Formular: C9H9ClNO4PS
• Molecular Mass: 293.663821
• Monoisotopic Mass: 292.96784308
• SMILES: n1c(c2c(ccc(c2)Cl)o1)OP(=S)(OC)OC
• Canonical SMILES: COP(=S)(Oc1noc2c1cc(Cl)cc2)OC
• InChI: InChI=1S/C9H9ClNO4PS/c1-12-16(17,13-2)15-9-7-5-6(10)3-4-8(7)14-11-9/h3-5H,1-2H3
• InChIKey: FFCYVLPRNWAGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,2-benzoxazol-3-yl methyl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 5-chloro-1,2-benzoxazol-3-yl methyl methoxy(sulfanylidene)phosphonite
• Synonyms: O-(5-chloro-1,2-benzisoxazol-3-yl) O,O-dimethyl phosphothioate

Database IDs

• MDL Number: MFCD00125052
• PubChem SID: 162071419
• PubChem CID: 2781856

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.243532
• LogD (pH = 7.4): 3.243532
• Log P: 3.243532
• Molar Refractivity: 68.7553 cm^3
• Polarizability: 28.19686 Å^3
• Polar Surface Area: 53.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true