2,3-dihydroxypropyl phenyl hydrogen phosphate

C9H13O6P — CID 54388001

IUPAC2,3-dihydroxypropyl phenyl hydrogen phosphate
SMILESO=P(O)(OCC(O)CO)Oc1ccccc1
InChIInChI=1S/C9H13O6P/c10-6-8(11)7-14-16(12,13)15-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2,(H,12,13)
InChIKeyVEQHFHJKYGXUMK-UHFFFAOYSA-N
MW248.17 g/mol
LogP0.54
Rot. Bonds6

About 2,3-dihydroxypropyl phenyl hydrogen phosphate

2,3-dihydroxypropyl phenyl hydrogen phosphate (PubChem CID 54388001) has the molecular formula C9H13O6P and a molecular weight of 248.17 g/mol. Its IUPAC name is 2,3-dihydroxypropyl phenyl hydrogen phosphate.

Molecular Properties

Compound Name2,3-dihydroxypropyl phenyl hydrogen phosphate
PubChem CID54388001
Molecular FormulaC9H13O6P
Molecular Weight248.17 g/mol
Exact Mass248.04
IUPAC Name2,3-dihydroxypropyl phenyl hydrogen phosphate
SMILESO=P(O)(OCC(O)CO)Oc1ccccc1
InChIInChI=1S/C9H13O6P/c10-6-8(11)7-14-16(12,13)15-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2,(H,12,13)
InChIKeyVEQHFHJKYGXUMK-UHFFFAOYSA-N
XLogP0.54
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxypropyl phenyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl phenyl hydrogen phosphate?
The IUPAC name of 2,3-dihydroxypropyl phenyl hydrogen phosphate (CID 54388001) is 2,3-dihydroxypropyl phenyl hydrogen phosphate.
What is the SMILES notation for 2,3-dihydroxypropyl phenyl hydrogen phosphate?
The canonical SMILES for 2,3-dihydroxypropyl phenyl hydrogen phosphate is O=P(O)(OCC(O)CO)Oc1ccccc1.
What is the InChIKey of 2,3-dihydroxypropyl phenyl hydrogen phosphate?
The InChIKey is VEQHFHJKYGXUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O6P/c10-6-8(11)7-14-16(12,13)15-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2,(H,12,13).
What are the key properties of 2,3-dihydroxypropyl phenyl hydrogen phosphate?
2,3-dihydroxypropyl phenyl hydrogen phosphate has a molecular weight of 248.17 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl phenyl hydrogen phosphate is sourced from PubChem (CID 54388001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).