[3-hydroxy-2-[1-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate

C14H15O6P — CID 70148143

IUPAC[3-hydroxy-2-[1-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate
SMILESCC(c1ccc(O)cc1)c1c(O)cccc1OP(=O)(O)O
InChIInChI=1S/C14H15O6P/c1-9(10-5-7-11(15)8-6-10)14-12(16)3-2-4-13(14)20-21(17,18)19/h2-9,15-16H,1H3,(H2,17,18,19)
InChIKeyGKPAEAJSJIHWBT-UHFFFAOYSA-N
MW310.24 g/mol
LogP2.72
Rot. Bonds4

About [3-hydroxy-2-[1-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate

[3-hydroxy-2-[1-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate (PubChem CID 70148143) has the molecular formula C14H15O6P and a molecular weight of 310.24 g/mol. Its IUPAC name is [3-hydroxy-2-[1-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-hydroxy-2-[1-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate
PubChem CID70148143
Molecular FormulaC14H15O6P
Molecular Weight310.24 g/mol
Exact Mass310.06
IUPAC Name[3-hydroxy-2-[1-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate
SMILESCC(c1ccc(O)cc1)c1c(O)cccc1OP(=O)(O)O
InChIInChI=1S/C14H15O6P/c1-9(10-5-7-11(15)8-6-10)14-12(16)3-2-4-13(14)20-21(17,18)19/h2-9,15-16H,1H3,(H2,17,18,19)
InChIKeyGKPAEAJSJIHWBT-UHFFFAOYSA-N
XLogP2.72
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 52.72
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 [3-hydroxy-2-[1-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate?
The IUPAC name of [3-hydroxy-2-[1-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate (CID 70148143) is [3-hydroxy-2-[1-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [3-hydroxy-2-[1-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [3-hydroxy-2-[1-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate is CC(c1ccc(O)cc1)c1c(O)cccc1OP(=O)(O)O.
What is the InChIKey of [3-hydroxy-2-[1-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate?
The InChIKey is GKPAEAJSJIHWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15O6P/c1-9(10-5-7-11(15)8-6-10)14-12(16)3-2-4-13(14)20-21(17,18)19/h2-9,15-16H,1H3,(H2,17,18,19).
What are the key properties of [3-hydroxy-2-[1-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate?
[3-hydroxy-2-[1-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate has a molecular weight of 310.24 g/mol, XLogP of 2.72, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[1-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 70148143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).