sodium [hydroxy(phosphono)methyl]-(trichloromethoxy)phosphinate

C2H4Cl3NaO7P2 — CID 23704268

IUPACsodium [hydroxy(phosphono)methyl]-(trichloromethoxy)phosphinate
SMILESO=P(O)(O)C(O)P(=O)([O-])OC(Cl)(Cl)Cl.[Na+]
InChIInChI=1S/C2H5Cl3O7P2.Na/c3-2(4,5)12-14(10,11)1(6)13(7,8)9;/h1,6H,(H,10,11)(H2,7,8,9);/q;+1/p-1
InChIKeyHKBJHKDOYMVWQR-UHFFFAOYSA-M
MW331.34 g/mol
LogP-2.66
Rot. Bonds3

About sodium [hydroxy(phosphono)methyl]-(trichloromethoxy)phosphinate

sodium [hydroxy(phosphono)methyl]-(trichloromethoxy)phosphinate (PubChem CID 23704268) has the molecular formula C2H4Cl3NaO7P2 and a molecular weight of 331.34 g/mol. Its IUPAC name is sodium [hydroxy(phosphono)methyl]-(trichloromethoxy)phosphinate.

Molecular Properties

Compound Namesodium [hydroxy(phosphono)methyl]-(trichloromethoxy)phosphinate
PubChem CID23704268
Molecular FormulaC2H4Cl3NaO7P2
Molecular Weight331.34 g/mol
Exact Mass329.84
IUPAC Namesodium [hydroxy(phosphono)methyl]-(trichloromethoxy)phosphinate
SMILESO=P(O)(O)C(O)P(=O)([O-])OC(Cl)(Cl)Cl.[Na+]
InChIInChI=1S/C2H5Cl3O7P2.Na/c3-2(4,5)12-14(10,11)1(6)13(7,8)9;/h1,6H,(H,10,11)(H2,7,8,9);/q;+1/p-1
InChIKeyHKBJHKDOYMVWQR-UHFFFAOYSA-M
XLogP-2.66
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 5-2.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;[hydroxy(phosphonato)methyl]phosphonic acid
CID 155666645
sodium [hydroxy(phosphono)methyl]-pentadecoxyphosphinate
CID 23663925
tetrasodium;tetrakis(hexadecoxy-[hydroxy(phosphono)methyl]phosphinate)
CID 173412799
disodium;[dichloro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;hydrate
CID 140533737
tetrasodium;hydride;tetrakis([hydroxy-[hydroxy(methoxy)phosphoryl]methyl]phosphonic acid)
CID 173412667
dipotassium;2,3-dihydroxybutanedioic acid;hydrogen phosphate
CID 158028853
sodium dihydroxy(32P)phosphinate
CID 23694678
[2,2,2-trichloro-1-[hydroxy-(2,2,2-trichloro-1-hydroxyethyl)phosphoryl]oxyethyl]phosphonic acid
CID 88724442
1,1,2-trichloropropyl dihydrogen phosphate
CID 3036981
disodium;[dichloro(phosphonato)methyl]-dioxido-oxo-λ5-phosphane
CID 23619782
[dichloro(phosphono)methyl]phosphonic acid
CID 25419
disodium;butanoyloxy-[[butanoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate
CID 10252021

Frequently Asked Questions

What is the IUPAC name of sodium [hydroxy(phosphono)methyl]-(trichloromethoxy)phosphinate?
The IUPAC name of sodium [hydroxy(phosphono)methyl]-(trichloromethoxy)phosphinate (CID 23704268) is sodium [hydroxy(phosphono)methyl]-(trichloromethoxy)phosphinate.
What is the SMILES notation for sodium [hydroxy(phosphono)methyl]-(trichloromethoxy)phosphinate?
The canonical SMILES for sodium [hydroxy(phosphono)methyl]-(trichloromethoxy)phosphinate is O=P(O)(O)C(O)P(=O)([O-])OC(Cl)(Cl)Cl.[Na+].
What is the InChIKey of sodium [hydroxy(phosphono)methyl]-(trichloromethoxy)phosphinate?
The InChIKey is HKBJHKDOYMVWQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H5Cl3O7P2.Na/c3-2(4,5)12-14(10,11)1(6)13(7,8)9;/h1,6H,(H,10,11)(H2,7,8,9);/q;+1/p-1.
What are the key properties of sodium [hydroxy(phosphono)methyl]-(trichloromethoxy)phosphinate?
sodium [hydroxy(phosphono)methyl]-(trichloromethoxy)phosphinate has a molecular weight of 331.34 g/mol, XLogP of -2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [hydroxy(phosphono)methyl]-(trichloromethoxy)phosphinate is sourced from PubChem (CID 23704268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).