benzoic acid;diphenylphosphinic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol

C25H28F3O6P — CID 90417487

IUPACbenzoic acid;diphenylphosphinic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol
SMILESCC(O)C(C)C(O)C(F)(F)F.O=C(O)c1ccccc1.O=P(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H11O2P.C7H6O2.C6H11F3O2/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-7(9)6-4-2-1-3-5-6;1-3(4(2)10)5(11)6(7,8)9/h1-10H,(H,13,14);1-5H,(H,8,9);3-5,10-11H,1-2H3
InChIKeyLUBLPNODUMKIFF-UHFFFAOYSA-N
MW512.46 g/mol
LogP4.22
Rot. Bonds5

About benzoic acid;diphenylphosphinic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol

benzoic acid;diphenylphosphinic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol (PubChem CID 90417487) has the molecular formula C25H28F3O6P and a molecular weight of 512.46 g/mol. Its IUPAC name is benzoic acid;diphenylphosphinic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol.

Molecular Properties

Compound Namebenzoic acid;diphenylphosphinic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol
PubChem CID90417487
Molecular FormulaC25H28F3O6P
Molecular Weight512.46 g/mol
Exact Mass512.16
IUPAC Namebenzoic acid;diphenylphosphinic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol
SMILESCC(O)C(C)C(O)C(F)(F)F.O=C(O)c1ccccc1.O=P(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H11O2P.C7H6O2.C6H11F3O2/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-7(9)6-4-2-1-3-5-6;1-3(4(2)10)5(11)6(7,8)9/h1-10H,(H,13,14);1-5H,(H,8,9);3-5,10-11H,1-2H3
InChIKeyLUBLPNODUMKIFF-UHFFFAOYSA-N
XLogP4.22
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;diphenylphosphinic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol?
The IUPAC name of benzoic acid;diphenylphosphinic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol (CID 90417487) is benzoic acid;diphenylphosphinic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol.
What is the SMILES notation for benzoic acid;diphenylphosphinic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol?
The canonical SMILES for benzoic acid;diphenylphosphinic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol is CC(O)C(C)C(O)C(F)(F)F.O=C(O)c1ccccc1.O=P(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzoic acid;diphenylphosphinic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol?
The InChIKey is LUBLPNODUMKIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11O2P.C7H6O2.C6H11F3O2/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-7(9)6-4-2-1-3-5-6;1-3(4(2)10)5(11)6(7,8)9/h1-10H,(H,13,14);1-5H,(H,8,9);3-5,10-11H,1-2H3.
What are the key properties of benzoic acid;diphenylphosphinic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol?
benzoic acid;diphenylphosphinic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol has a molecular weight of 512.46 g/mol, XLogP of 4.22, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;diphenylphosphinic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol is sourced from PubChem (CID 90417487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).