2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol

• ChemBase ID: 184868
• Molecular Formular: C12H14BrIO5
• Molecular Mass: 445.04503
• Monoisotopic Mass: 443.90693355
• SMILES: C1(C(C(C(C(O1)CI)O)O)O)Oc1ccc(Br)cc1
• Canonical SMILES: ICC1OC(Oc2ccc(cc2)Br)C(C(C1O)O)O
• InChI: InChI=1S/C12H14BrIO5/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,15-17H,5H2
• InChIKey: KMKUGSBGWATLAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164240778
• PubChem CID: 3827650

CALCULATED PROPERTIES

• Acid pKa: 12.208943
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9848223
• LogD (pH = 7.4): 1.9848157
• Log P: 1.9848224
• Molar Refractivity: 79.2433 cm^3
• Polarizability: 32.196625 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds