(S)-bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethanol

C11H11F6O4P — CID 102473558

IUPAC(S)-bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethanol
SMILESO=P(OCC(F)(F)F)(OCC(F)(F)F)[C@H](O)c1ccccc1
InChIInChI=1S/C11H11F6O4P/c12-10(13,14)6-20-22(19,21-7-11(15,16)17)9(18)8-4-2-1-3-5-8/h1-5,9,18H,6-7H2/t9-/m0/s1
InChIKeyNBJOQOVWKAMLDS-VIFPVBQESA-N
MW352.17 g/mol
LogP4.03
Rot. Bonds6

About (S)-bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethanol

(S)-bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethanol (PubChem CID 102473558) has the molecular formula C11H11F6O4P and a molecular weight of 352.17 g/mol. Its IUPAC name is (S)-bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethanol.

Molecular Properties

Compound Name(S)-bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethanol
PubChem CID102473558
Molecular FormulaC11H11F6O4P
Molecular Weight352.17 g/mol
Exact Mass352.03
IUPAC Name(S)-bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethanol
SMILESO=P(OCC(F)(F)F)(OCC(F)(F)F)[C@H](O)c1ccccc1
InChIInChI=1S/C11H11F6O4P/c12-10(13,14)6-20-22(19,21-7-11(15,16)17)9(18)8-4-2-1-3-5-8/h1-5,9,18H,6-7H2/t9-/m0/s1
InChIKeyNBJOQOVWKAMLDS-VIFPVBQESA-N
XLogP4.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl(2,2,2-trifluoroethoxy)phosphinic acid
CID 118440971
2-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]-2-(2-methylbut-3-en-2-yl)propanedinitrile
CID 71612785
(S)-diphenoxyphosphoryl(phenyl)methanol
CID 36690824
(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)acetic acid;hydrochloride
CID 66764263
(1S)-1-phenyl-2-(2,2,2-trifluoroethoxy)ethanol
CID 162372103
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
bis(phenylmethoxy)phosphoryl-[4-(dimethylamino)phenyl]methanol
CID 102186412
dimethylphosphoryl(phenyl)methanol
CID 58658737
bis[(R)-hydroxy(phenyl)methyl]phosphinate
CID 51394422
(2-phenylphenyl) bis(2,2,2-trifluoroethyl) phosphate
CID 162575664
[2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene
CID 91500438
methyl 4-[bis(phenylmethoxy)phosphoryl-hydroxymethyl]benzoate
CID 102186420

Frequently Asked Questions

What is the IUPAC name of (S)-bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethanol?
The IUPAC name of (S)-bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethanol (CID 102473558) is (S)-bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethanol.
What is the SMILES notation for (S)-bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethanol?
The canonical SMILES for (S)-bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethanol is O=P(OCC(F)(F)F)(OCC(F)(F)F)[C@H](O)c1ccccc1.
What is the InChIKey of (S)-bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethanol?
The InChIKey is NBJOQOVWKAMLDS-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11F6O4P/c12-10(13,14)6-20-22(19,21-7-11(15,16)17)9(18)8-4-2-1-3-5-8/h1-5,9,18H,6-7H2/t9-/m0/s1.
What are the key properties of (S)-bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethanol?
(S)-bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethanol has a molecular weight of 352.17 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethanol is sourced from PubChem (CID 102473558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).