benzaldehyde;dimethyl hydrogen phosphate

C9H13O5P — CID 174541999

IUPACbenzaldehyde;dimethyl hydrogen phosphate
SMILESCOP(=O)(O)OC.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C2H7O4P/c8-6-7-4-2-1-3-5-7;1-5-7(3,4)6-2/h1-6H;1-2H3,(H,3,4)
InChIKeyLSHHRWZXEZYAJA-UHFFFAOYSA-N
MW232.17 g/mol
LogP1.88
Rot. Bonds3

About benzaldehyde;dimethyl hydrogen phosphate

benzaldehyde;dimethyl hydrogen phosphate (PubChem CID 174541999) has the molecular formula C9H13O5P and a molecular weight of 232.17 g/mol. Its IUPAC name is benzaldehyde;dimethyl hydrogen phosphate.

Molecular Properties

Compound Namebenzaldehyde;dimethyl hydrogen phosphate
PubChem CID174541999
Molecular FormulaC9H13O5P
Molecular Weight232.17 g/mol
Exact Mass232.05
IUPAC Namebenzaldehyde;dimethyl hydrogen phosphate
SMILESCOP(=O)(O)OC.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C2H7O4P/c8-6-7-4-2-1-3-5-7;1-5-7(3,4)6-2/h1-6H;1-2H3,(H,3,4)
InChIKeyLSHHRWZXEZYAJA-UHFFFAOYSA-N
XLogP1.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.17
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzaldehyde;dimethyl hydrogen phosphate?
The IUPAC name of benzaldehyde;dimethyl hydrogen phosphate (CID 174541999) is benzaldehyde;dimethyl hydrogen phosphate.
What is the SMILES notation for benzaldehyde;dimethyl hydrogen phosphate?
The canonical SMILES for benzaldehyde;dimethyl hydrogen phosphate is COP(=O)(O)OC.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;dimethyl hydrogen phosphate?
The InChIKey is LSHHRWZXEZYAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.C2H7O4P/c8-6-7-4-2-1-3-5-7;1-5-7(3,4)6-2/h1-6H;1-2H3,(H,3,4).
What are the key properties of benzaldehyde;dimethyl hydrogen phosphate?
benzaldehyde;dimethyl hydrogen phosphate has a molecular weight of 232.17 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;dimethyl hydrogen phosphate is sourced from PubChem (CID 174541999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).