sodium;2-chloro-2,2-difluoroacetate;hydrate

C2H2ClF2NaO3 — CID 139745825

IUPACsodium;2-chloro-2,2-difluoroacetate;hydrate
SMILESO.O=C([O-])C(F)(F)Cl.[Na+]
InChIInChI=1S/C2HClF2O2.Na.H2O/c3-2(4,5)1(6)7;;/h(H,6,7);;1H2/q;+1;/p-1
InChIKeyQFMFGFHYMIFLFH-UHFFFAOYSA-M
MW170.47 g/mol
LogP-4.25
Rot. Bonds1

About sodium;2-chloro-2,2-difluoroacetate;hydrate

sodium;2-chloro-2,2-difluoroacetate;hydrate (PubChem CID 139745825) has the molecular formula C2H2ClF2NaO3 and a molecular weight of 170.47 g/mol. Its IUPAC name is sodium;2-chloro-2,2-difluoroacetate;hydrate.

Molecular Properties

Compound Namesodium;2-chloro-2,2-difluoroacetate;hydrate
PubChem CID139745825
Molecular FormulaC2H2ClF2NaO3
Molecular Weight170.47 g/mol
Exact Mass169.96
IUPAC Namesodium;2-chloro-2,2-difluoroacetate;hydrate
SMILESO.O=C([O-])C(F)(F)Cl.[Na+]
InChIInChI=1S/C2HClF2O2.Na.H2O/c3-2(4,5)1(6)7;;/h(H,6,7);;1H2/q;+1;/p-1
InChIKeyQFMFGFHYMIFLFH-UHFFFAOYSA-M
XLogP-4.25
TPSA71.63 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.47
LogP ≤ 5-4.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;2-chloro-2,2-difluoroacetate;hydrate?
The IUPAC name of sodium;2-chloro-2,2-difluoroacetate;hydrate (CID 139745825) is sodium;2-chloro-2,2-difluoroacetate;hydrate.
What is the SMILES notation for sodium;2-chloro-2,2-difluoroacetate;hydrate?
The canonical SMILES for sodium;2-chloro-2,2-difluoroacetate;hydrate is O.O=C([O-])C(F)(F)Cl.[Na+].
What is the InChIKey of sodium;2-chloro-2,2-difluoroacetate;hydrate?
The InChIKey is QFMFGFHYMIFLFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C2HClF2O2.Na.H2O/c3-2(4,5)1(6)7;;/h(H,6,7);;1H2/q;+1;/p-1.
What are the key properties of sodium;2-chloro-2,2-difluoroacetate;hydrate?
sodium;2-chloro-2,2-difluoroacetate;hydrate has a molecular weight of 170.47 g/mol, XLogP of -4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-chloro-2,2-difluoroacetate;hydrate is sourced from PubChem (CID 139745825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).