(5-diphenylphosphoryloxy-1,1,1-trifluoro-4-methylhexan-3-yl) benzoate

C26H26F3O4P — CID 90416303

IUPAC(5-diphenylphosphoryloxy-1,1,1-trifluoro-4-methylhexan-3-yl) benzoate
SMILESCC(OP(=O)(c1ccccc1)c1ccccc1)C(C)C(CC(F)(F)F)OC(=O)c1ccccc1
InChIInChI=1S/C26H26F3O4P/c1-19(24(18-26(27,28)29)32-25(30)21-12-6-3-7-13-21)20(2)33-34(31,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,19-20,24H,18H2,1-2H3
InChIKeyFSMTVOPTOVXWFR-UHFFFAOYSA-N
MW490.46 g/mol
LogP6.13
Rot. Bonds9

About (5-diphenylphosphoryloxy-1,1,1-trifluoro-4-methylhexan-3-yl) benzoate

(5-diphenylphosphoryloxy-1,1,1-trifluoro-4-methylhexan-3-yl) benzoate (PubChem CID 90416303) has the molecular formula C26H26F3O4P and a molecular weight of 490.46 g/mol. Its IUPAC name is (5-diphenylphosphoryloxy-1,1,1-trifluoro-4-methylhexan-3-yl) benzoate.

Molecular Properties

Compound Name(5-diphenylphosphoryloxy-1,1,1-trifluoro-4-methylhexan-3-yl) benzoate
PubChem CID90416303
Molecular FormulaC26H26F3O4P
Molecular Weight490.46 g/mol
Exact Mass490.15
IUPAC Name(5-diphenylphosphoryloxy-1,1,1-trifluoro-4-methylhexan-3-yl) benzoate
SMILESCC(OP(=O)(c1ccccc1)c1ccccc1)C(C)C(CC(F)(F)F)OC(=O)c1ccccc1
InChIInChI=1S/C26H26F3O4P/c1-19(24(18-26(27,28)29)32-25(30)21-12-6-3-7-13-21)20(2)33-34(31,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,19-20,24H,18H2,1-2H3
InChIKeyFSMTVOPTOVXWFR-UHFFFAOYSA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.46
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-diphenylphosphoryloxy-6-methylheptan-2-yl) benzoate
CID 90417871
3-benzoyloxy-4,5,5-trimethylhexanoic acid
CID 174419659
[(1S,2S)-2-diphenylphosphoryloxy-5-oxo-1,5-diphenylpentyl] benzoate
CID 11399001
methyl 3-diphenylphosphoryloxy-4-methylpentanoate
CID 135065538
3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
[4-methyl-4-(trifluoromethylsulfanyl)pentan-2-yl] benzoate
CID 122219288
(2S)-1-[tert-butyl(phenyl)phosphoryl]propan-2-ol
CID 102355280
[6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate
CID 90416600
(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate
CID 141093597
[(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene
CID 90416172
1,1,1-trichloropropan-2-yl benzoate
CID 569862

Frequently Asked Questions

What is the IUPAC name of (5-diphenylphosphoryloxy-1,1,1-trifluoro-4-methylhexan-3-yl) benzoate?
The IUPAC name of (5-diphenylphosphoryloxy-1,1,1-trifluoro-4-methylhexan-3-yl) benzoate (CID 90416303) is (5-diphenylphosphoryloxy-1,1,1-trifluoro-4-methylhexan-3-yl) benzoate.
What is the SMILES notation for (5-diphenylphosphoryloxy-1,1,1-trifluoro-4-methylhexan-3-yl) benzoate?
The canonical SMILES for (5-diphenylphosphoryloxy-1,1,1-trifluoro-4-methylhexan-3-yl) benzoate is CC(OP(=O)(c1ccccc1)c1ccccc1)C(C)C(CC(F)(F)F)OC(=O)c1ccccc1.
What is the InChIKey of (5-diphenylphosphoryloxy-1,1,1-trifluoro-4-methylhexan-3-yl) benzoate?
The InChIKey is FSMTVOPTOVXWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3O4P/c1-19(24(18-26(27,28)29)32-25(30)21-12-6-3-7-13-21)20(2)33-34(31,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,19-20,24H,18H2,1-2H3.
What are the key properties of (5-diphenylphosphoryloxy-1,1,1-trifluoro-4-methylhexan-3-yl) benzoate?
(5-diphenylphosphoryloxy-1,1,1-trifluoro-4-methylhexan-3-yl) benzoate has a molecular weight of 490.46 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-diphenylphosphoryloxy-1,1,1-trifluoro-4-methylhexan-3-yl) benzoate is sourced from PubChem (CID 90416303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).