trisodium;2-hydroxy-2-phosphonatoacetate

C2H2Na3O6P — CID 13034655

IUPACtrisodium;2-hydroxy-2-phosphonatoacetate
SMILESO=C([O-])C(O)P(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C2H5O6P.3Na/c3-1(4)2(5)9(6,7)8;;;/h2,5H,(H,3,4)(H2,6,7,8);;;/q;3*+1/p-3
InChIKeyKNCVOMWOTCANCH-UHFFFAOYSA-K
MW221.98 g/mol
LogP-13.02
Rot. Bonds2

About trisodium;2-hydroxy-2-phosphonatoacetate

trisodium;2-hydroxy-2-phosphonatoacetate (PubChem CID 13034655) has the molecular formula C2H2Na3O6P and a molecular weight of 221.98 g/mol. Its IUPAC name is trisodium;2-hydroxy-2-phosphonatoacetate.

Molecular Properties

Compound Nametrisodium;2-hydroxy-2-phosphonatoacetate
PubChem CID13034655
Molecular FormulaC2H2Na3O6P
Molecular Weight221.98 g/mol
Exact Mass221.93
IUPAC Nametrisodium;2-hydroxy-2-phosphonatoacetate
SMILESO=C([O-])C(O)P(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C2H5O6P.3Na/c3-1(4)2(5)9(6,7)8;;;/h2,5H,(H,3,4)(H2,6,7,8);;;/q;3*+1/p-3
InChIKeyKNCVOMWOTCANCH-UHFFFAOYSA-K
XLogP-13.02
TPSA123.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.98
LogP ≤ 5-13.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-phosphonoacetate
CID 23615312
dicalcium;sodium;carbonate;phosphate
CID 172753689
sodium;2,3-dihydroxy-4-oxo-4-phosphonatooxybutanoate;nickel(2+)
CID 175079698
dipotassium;[hydroxy(phosphonato)methyl]phosphonic acid
CID 155666645
magnesium;disodium;2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate
CID 6452716
sodium;2,3-dihydroxybutanedioate;nickel(2+)
CID 159221608
calcium;sodium;dihydrogen phosphate;carbonate
CID 142655218
CID 86636910
CID 86636910
trisodium;propan-2-ol;phosphate
CID 174993570
magnesium;carbonate;phosphate
CID 19104532
2,3-dihydroxybutanedioate
CID 19608871
sodium;carbonic acid;iron(2+);phosphate
CID 175564930

Frequently Asked Questions

What is the IUPAC name of trisodium;2-hydroxy-2-phosphonatoacetate?
The IUPAC name of trisodium;2-hydroxy-2-phosphonatoacetate (CID 13034655) is trisodium;2-hydroxy-2-phosphonatoacetate.
What is the SMILES notation for trisodium;2-hydroxy-2-phosphonatoacetate?
The canonical SMILES for trisodium;2-hydroxy-2-phosphonatoacetate is O=C([O-])C(O)P(=O)([O-])[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-hydroxy-2-phosphonatoacetate?
The InChIKey is KNCVOMWOTCANCH-UHFFFAOYSA-K. The full InChI is InChI=1S/C2H5O6P.3Na/c3-1(4)2(5)9(6,7)8;;;/h2,5H,(H,3,4)(H2,6,7,8);;;/q;3*+1/p-3.
What are the key properties of trisodium;2-hydroxy-2-phosphonatoacetate?
trisodium;2-hydroxy-2-phosphonatoacetate has a molecular weight of 221.98 g/mol, XLogP of -13.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-hydroxy-2-phosphonatoacetate is sourced from PubChem (CID 13034655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).