calcium phosphonatomethanol

CH3CaO4P — CID 154632355

IUPACcalcium phosphonatomethanol
SMILESO=P([O-])([O-])CO.[Ca+2]
InChIInChI=1S/CH5O4P.Ca/c2-1-6(3,4)5;/h2H,1H2,(H2,3,4,5);/q;+2/p-2
InChIKeyAPJHJROGXGLDIZ-UHFFFAOYSA-L
MW150.08 g/mol
LogP-2.53
Rot. Bonds1

About calcium phosphonatomethanol

calcium phosphonatomethanol (PubChem CID 154632355) has the molecular formula CH3CaO4P and a molecular weight of 150.08 g/mol. Its IUPAC name is calcium phosphonatomethanol.

Molecular Properties

Compound Namecalcium phosphonatomethanol
PubChem CID154632355
Molecular FormulaCH3CaO4P
Molecular Weight150.08 g/mol
Exact Mass149.94
IUPAC Namecalcium phosphonatomethanol
SMILESO=P([O-])([O-])CO.[Ca+2]
InChIInChI=1S/CH5O4P.Ca/c2-1-6(3,4)5;/h2H,1H2,(H2,3,4,5);/q;+2/p-2
InChIKeyAPJHJROGXGLDIZ-UHFFFAOYSA-L
XLogP-2.53
TPSA83.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.08
LogP ≤ 5-2.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexakis(dihydrogen phosphate);molybdenum
CID 18504359
2-aminoethanol;iron(3+);phosphate
CID 87771610
tris(2-hydroxyethylphosphanium);phosphate
CID 159553756
tripotassium;tris(ethane-1,2-diol);phosphate
CID 19811130
molybdenum diphosphate
CID 22395595
pentacalcium;phosphate
CID 23104844
2-aminoethanol;hydrogen phosphate;iron(2+)
CID 87771609
trimagnesium;guanidine;diphosphate
CID 161111260
ethane-1,2-diamine;hydrogen phosphate;platinum(2+)
CID 175317536
hydroxylamine;tris(zirconium(4+));tetraphosphate
CID 174979397
calcium;copper;hydrogen phosphate
CID 14367930
triacontacalcium;phosphoric acid;icosaphosphate
CID 173080509

Frequently Asked Questions

What is the IUPAC name of calcium phosphonatomethanol?
The IUPAC name of calcium phosphonatomethanol (CID 154632355) is calcium phosphonatomethanol.
What is the SMILES notation for calcium phosphonatomethanol?
The canonical SMILES for calcium phosphonatomethanol is O=P([O-])([O-])CO.[Ca+2].
What is the InChIKey of calcium phosphonatomethanol?
The InChIKey is APJHJROGXGLDIZ-UHFFFAOYSA-L. The full InChI is InChI=1S/CH5O4P.Ca/c2-1-6(3,4)5;/h2H,1H2,(H2,3,4,5);/q;+2/p-2.
What are the key properties of calcium phosphonatomethanol?
calcium phosphonatomethanol has a molecular weight of 150.08 g/mol, XLogP of -2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium phosphonatomethanol is sourced from PubChem (CID 154632355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).