(1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid

C9H14O8P2 — CID 13487796

IUPAC(1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid
SMILESO=P(O)(O)C(O)(CC(O)c1ccccc1)P(=O)(O)O
InChIInChI=1S/C9H14O8P2/c10-8(7-4-2-1-3-5-7)6-9(11,18(12,13)14)19(15,16)17/h1-5,8,10-11H,6H2,(H2,12,13,14)(H2,15,16,17)
InChIKeyCLIDPHDIUMOTKS-UHFFFAOYSA-N
MW312.15 g/mol
LogP0.11
Rot. Bonds5

About (1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid

(1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid (PubChem CID 13487796) has the molecular formula C9H14O8P2 and a molecular weight of 312.15 g/mol. Its IUPAC name is (1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid.

Molecular Properties

Compound Name(1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid
PubChem CID13487796
Molecular FormulaC9H14O8P2
Molecular Weight312.15 g/mol
Exact Mass312.02
IUPAC Name(1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid
SMILESO=P(O)(O)C(O)(CC(O)c1ccccc1)P(=O)(O)O
InChIInChI=1S/C9H14O8P2/c10-8(7-4-2-1-3-5-7)6-9(11,18(12,13)14)19(15,16)17/h1-5,8,10-11H,6H2,(H2,12,13,14)(H2,15,16,17)
InChIKeyCLIDPHDIUMOTKS-UHFFFAOYSA-N
XLogP0.11
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.15
LogP ≤ 50.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R)-1,3-diphenylbutane-1,3-diol
CID 13113333
(1S)-3,3,3-trifluoro-1-phenylpropan-1-ol
CID 54591246
(1R)-3,3,3-trifluoro-1-phenylpropan-1-ol
CID 92981235
(4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid
CID 95562171
3-methyl-1-phenylpentane-1,3-diol
CID 173455419
CID 6331790
CID 6331790
3,3,4,4-tetrafluoro-1-phenylbutan-1-ol
CID 164681881
(1,1,2-trichloro-2-phenylethyl)phosphonic acid
CID 159173416
CID 59034163
CID 59034163
bis(1,3-diphenylpropane-1,3-diol);nickel
CID 5232029
dimethylphosphoryl(phenyl)methanol
CID 58658737
3-(4-nitrophenyl)-1-phenylbutane-1,3-diol
CID 70228127

Frequently Asked Questions

What is the IUPAC name of (1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid?
The IUPAC name of (1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid (CID 13487796) is (1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid.
What is the SMILES notation for (1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid?
The canonical SMILES for (1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid is O=P(O)(O)C(O)(CC(O)c1ccccc1)P(=O)(O)O.
What is the InChIKey of (1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid?
The InChIKey is CLIDPHDIUMOTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O8P2/c10-8(7-4-2-1-3-5-7)6-9(11,18(12,13)14)19(15,16)17/h1-5,8,10-11H,6H2,(H2,12,13,14)(H2,15,16,17).
What are the key properties of (1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid?
(1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid has a molecular weight of 312.15 g/mol, XLogP of 0.11, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid is sourced from PubChem (CID 13487796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).