phenyl dihydrogen phosphate;1-phenylpropane-1,1-diol

C15H19O6P — CID 174749321

IUPACphenyl dihydrogen phosphate;1-phenylpropane-1,1-diol
SMILESCCC(O)(O)c1ccccc1.O=P(O)(O)Oc1ccccc1
InChIInChI=1S/C9H12O2.C6H7O4P/c1-2-9(10,11)8-6-4-3-5-7-8;7-11(8,9)10-6-4-2-1-3-5-6/h3-7,10-11H,2H2,1H3;1-5H,(H2,7,8,9)
InChIKeyDTWFNTOEXIRWSG-UHFFFAOYSA-N
MW326.29 g/mol
LogP2.39
Rot. Bonds4

About phenyl dihydrogen phosphate;1-phenylpropane-1,1-diol

phenyl dihydrogen phosphate;1-phenylpropane-1,1-diol (PubChem CID 174749321) has the molecular formula C15H19O6P and a molecular weight of 326.29 g/mol. Its IUPAC name is phenyl dihydrogen phosphate;1-phenylpropane-1,1-diol.

Molecular Properties

Compound Namephenyl dihydrogen phosphate;1-phenylpropane-1,1-diol
PubChem CID174749321
Molecular FormulaC15H19O6P
Molecular Weight326.29 g/mol
Exact Mass326.09
IUPAC Namephenyl dihydrogen phosphate;1-phenylpropane-1,1-diol
SMILESCCC(O)(O)c1ccccc1.O=P(O)(O)Oc1ccccc1
InChIInChI=1S/C9H12O2.C6H7O4P/c1-2-9(10,11)8-6-4-3-5-7-8;7-11(8,9)10-6-4-2-1-3-5-6/h3-7,10-11H,2H2,1H3;1-5H,(H2,7,8,9)
InChIKeyDTWFNTOEXIRWSG-UHFFFAOYSA-N
XLogP2.39
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(1-phenylpropane-1,1-diol);phosphoric acid
CID 175284612
carbonic acid;1-phenylpropane-1,1-diol
CID 158239997
CID 131875092
CID 131875092
phenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid
CID 158952926
(4-tritylphenyl) dihydrogen phosphate
CID 154267652
diphenyl carbonate;phenol;1-phenylpropane-1,1-diol
CID 174410153
aniline;1-phenylpropane-1,1-diol
CID 159835517
cesium phenyl hydrogen phosphate
CID 175568082
1-phenylpropane-1,1-diol;tetrakis(hydroxymethyl)phosphanium
CID 174332580
bis(2-aminoethylazanide);cobalt;bis(ethane-1,2-diamine);bis(phenyl dihydrogen phosphate)
CID 6398139
(4-phenylphenyl) dihydrogen phosphate;hydrate
CID 174536895
2,2-dimethylpropyl(phenoxy)phosphinic acid
CID 20835951

Frequently Asked Questions

What is the IUPAC name of phenyl dihydrogen phosphate;1-phenylpropane-1,1-diol?
The IUPAC name of phenyl dihydrogen phosphate;1-phenylpropane-1,1-diol (CID 174749321) is phenyl dihydrogen phosphate;1-phenylpropane-1,1-diol.
What is the SMILES notation for phenyl dihydrogen phosphate;1-phenylpropane-1,1-diol?
The canonical SMILES for phenyl dihydrogen phosphate;1-phenylpropane-1,1-diol is CCC(O)(O)c1ccccc1.O=P(O)(O)Oc1ccccc1.
What is the InChIKey of phenyl dihydrogen phosphate;1-phenylpropane-1,1-diol?
The InChIKey is DTWFNTOEXIRWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.C6H7O4P/c1-2-9(10,11)8-6-4-3-5-7-8;7-11(8,9)10-6-4-2-1-3-5-6/h3-7,10-11H,2H2,1H3;1-5H,(H2,7,8,9).
What are the key properties of phenyl dihydrogen phosphate;1-phenylpropane-1,1-diol?
phenyl dihydrogen phosphate;1-phenylpropane-1,1-diol has a molecular weight of 326.29 g/mol, XLogP of 2.39, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl dihydrogen phosphate;1-phenylpropane-1,1-diol is sourced from PubChem (CID 174749321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).