phenyl 3-(propan-2-yl)phenyl 4-propylphenyl phosphate

• ChemBase ID: 171946
• Molecular Formular: C24H27O4P
• Molecular Mass: 410.442541
• Monoisotopic Mass: 410.16469597
• SMILES: O(P(=O)(Oc1ccc(cc1)CCC)Oc1cc(ccc1)C(C)C)c1ccccc1
• Canonical SMILES: CCCc1ccc(cc1)OP(=O)(Oc1cccc(c1)C(C)C)Oc1ccccc1
• InChI: InChI=1S/C24H27O4P/c1-4-9-20-14-16-23(17-15-20)27-29(25,26-22-11-6-5-7-12-22)28-24-13-8-10-21(18-24)19(2)3/h5-8,10-19H,4,9H2,1-3H3
• InChIKey: CPBYVQDBGFQUND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 3-(propan-2-yl)phenyl 4-propylphenyl phosphate
• IUPAC Traditional name: 3-isopropylphenyl phenyl 4-propylphenyl phosphate
• Synonyms: m-Isopropylphenyl p-(n-Propyl)phenyl Phenyl Phosphate; 3-Isopropylphenyl 4-Propylphenyl Phenyl Phosphate

Database IDs

• PubChem SID: 164227856
• PubChem CID: 71749623

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.7352214
• LogD (pH = 7.4): 7.7352214
• Log P: 7.7352214
• Molar Refractivity: 115.8656 cm^3
• Polarizability: 45.689404 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - I872900

3-Isopropylphenyl 4-Propylphenyl Phenyl Phosphate is an isopropylphenyl phosphate used as a chromatographic standard.