[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl] dihydrogen phosphate

C8H8F3O5P — CID 139533131

IUPAC[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1ccc(CO)cc1C(F)(F)F
InChIInChI=1S/C8H8F3O5P/c9-8(10,11)6-3-5(4-12)1-2-7(6)16-17(13,14)15/h1-3,12H,4H2,(H2,13,14,15)
InChIKeyYWGOLVSPFPBRBK-UHFFFAOYSA-N
MW272.12 g/mol
LogP1.67
Rot. Bonds3

About [4-(hydroxymethyl)-2-(trifluoromethyl)phenyl] dihydrogen phosphate

[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl] dihydrogen phosphate (PubChem CID 139533131) has the molecular formula C8H8F3O5P and a molecular weight of 272.12 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2-(trifluoromethyl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl] dihydrogen phosphate
PubChem CID139533131
Molecular FormulaC8H8F3O5P
Molecular Weight272.12 g/mol
Exact Mass272.01
IUPAC Name[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1ccc(CO)cc1C(F)(F)F
InChIInChI=1S/C8H8F3O5P/c9-8(10,11)6-3-5(4-12)1-2-7(6)16-17(13,14)15/h1-3,12H,4H2,(H2,13,14,15)
InChIKeyYWGOLVSPFPBRBK-UHFFFAOYSA-N
XLogP1.67
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2-(trifluoromethyl)phenyl] dihydrogen phosphate?
The IUPAC name of [4-(hydroxymethyl)-2-(trifluoromethyl)phenyl] dihydrogen phosphate (CID 139533131) is [4-(hydroxymethyl)-2-(trifluoromethyl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-(hydroxymethyl)-2-(trifluoromethyl)phenyl] dihydrogen phosphate?
The canonical SMILES for [4-(hydroxymethyl)-2-(trifluoromethyl)phenyl] dihydrogen phosphate is O=P(O)(O)Oc1ccc(CO)cc1C(F)(F)F.
What is the InChIKey of [4-(hydroxymethyl)-2-(trifluoromethyl)phenyl] dihydrogen phosphate?
The InChIKey is YWGOLVSPFPBRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3O5P/c9-8(10,11)6-3-5(4-12)1-2-7(6)16-17(13,14)15/h1-3,12H,4H2,(H2,13,14,15).
What are the key properties of [4-(hydroxymethyl)-2-(trifluoromethyl)phenyl] dihydrogen phosphate?
[4-(hydroxymethyl)-2-(trifluoromethyl)phenyl] dihydrogen phosphate has a molecular weight of 272.12 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2-(trifluoromethyl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 139533131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).