methyl dihydrogen phosphate

CH5O4P — CID 13130

IUPACmethyl dihydrogen phosphate
SMILESCOP(=O)(O)O
InChIInChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)
InChIKeyCAAULPUQFIIOTL-UHFFFAOYSA-N
MW112.02 g/mol
LogP-0.27
Rot. Bonds1

About methyl dihydrogen phosphate

methyl dihydrogen phosphate (PubChem CID 13130) has the molecular formula CH5O4P and a molecular weight of 112.02 g/mol. Its IUPAC name is methyl dihydrogen phosphate.

Molecular Properties

Compound Namemethyl dihydrogen phosphate
PubChem CID13130
Molecular FormulaCH5O4P
Molecular Weight112.02 g/mol
Exact Mass111.99
IUPAC Namemethyl dihydrogen phosphate
SMILESCOP(=O)(O)O
InChIInChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)
InChIKeyCAAULPUQFIIOTL-UHFFFAOYSA-N
XLogP-0.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.02
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl dihydrogen phosphate?
The IUPAC name of methyl dihydrogen phosphate (CID 13130) is methyl dihydrogen phosphate.
What is the SMILES notation for methyl dihydrogen phosphate?
The canonical SMILES for methyl dihydrogen phosphate is COP(=O)(O)O.
What is the InChIKey of methyl dihydrogen phosphate?
The InChIKey is CAAULPUQFIIOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4).
What are the key properties of methyl dihydrogen phosphate?
methyl dihydrogen phosphate has a molecular weight of 112.02 g/mol, XLogP of -0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl dihydrogen phosphate is sourced from PubChem (CID 13130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).