dimethyl hydrogen phosphate;hydrate

C2H9O5P — CID 71344145

IUPACdimethyl hydrogen phosphate;hydrate
SMILESCOP(=O)(O)OC.O
InChIInChI=1S/C2H7O4P.H2O/c1-5-7(3,4)6-2;/h1-2H3,(H,3,4);1H2
InChIKeyWKYABYHLMUHDCN-UHFFFAOYSA-N
MW144.06 g/mol
LogP-0.45
Rot. Bonds2

About dimethyl hydrogen phosphate;hydrate

dimethyl hydrogen phosphate;hydrate (PubChem CID 71344145) has the molecular formula C2H9O5P and a molecular weight of 144.06 g/mol. Its IUPAC name is dimethyl hydrogen phosphate;hydrate.

Molecular Properties

Compound Namedimethyl hydrogen phosphate;hydrate
PubChem CID71344145
Molecular FormulaC2H9O5P
Molecular Weight144.06 g/mol
Exact Mass144.02
IUPAC Namedimethyl hydrogen phosphate;hydrate
SMILESCOP(=O)(O)OC.O
InChIInChI=1S/C2H7O4P.H2O/c1-5-7(3,4)6-2;/h1-2H3,(H,3,4);1H2
InChIKeyWKYABYHLMUHDCN-UHFFFAOYSA-N
XLogP-0.45
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.06
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl hydrogen phosphate;hydrate?
The IUPAC name of dimethyl hydrogen phosphate;hydrate (CID 71344145) is dimethyl hydrogen phosphate;hydrate.
What is the SMILES notation for dimethyl hydrogen phosphate;hydrate?
The canonical SMILES for dimethyl hydrogen phosphate;hydrate is COP(=O)(O)OC.O.
What is the InChIKey of dimethyl hydrogen phosphate;hydrate?
The InChIKey is WKYABYHLMUHDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7O4P.H2O/c1-5-7(3,4)6-2;/h1-2H3,(H,3,4);1H2.
What are the key properties of dimethyl hydrogen phosphate;hydrate?
dimethyl hydrogen phosphate;hydrate has a molecular weight of 144.06 g/mol, XLogP of -0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl hydrogen phosphate;hydrate is sourced from PubChem (CID 71344145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).