sodium 3,3-difluoro-2-hydroxy-2-methylpropanoate

C4H5F2NaO3 — CID 154853241

IUPACsodium 3,3-difluoro-2-hydroxy-2-methylpropanoate
SMILESCC(O)(C(=O)[O-])C(F)F.[Na+]
InChIInChI=1S/C4H6F2O3.Na/c1-4(9,2(5)6)3(7)8;/h2,9H,1H3,(H,7,8);/q;+1/p-1
InChIKeyOGVJBCMXKGZILH-UHFFFAOYSA-M
MW162.07 g/mol
LogP-4.24
Rot. Bonds2

About sodium 3,3-difluoro-2-hydroxy-2-methylpropanoate

sodium 3,3-difluoro-2-hydroxy-2-methylpropanoate (PubChem CID 154853241) has the molecular formula C4H5F2NaO3 and a molecular weight of 162.07 g/mol. Its IUPAC name is sodium 3,3-difluoro-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namesodium 3,3-difluoro-2-hydroxy-2-methylpropanoate
PubChem CID154853241
Molecular FormulaC4H5F2NaO3
Molecular Weight162.07 g/mol
Exact Mass162.01
IUPAC Namesodium 3,3-difluoro-2-hydroxy-2-methylpropanoate
SMILESCC(O)(C(=O)[O-])C(F)F.[Na+]
InChIInChI=1S/C4H6F2O3.Na/c1-4(9,2(5)6)3(7)8;/h2,9H,1H3,(H,7,8);/q;+1/p-1
InChIKeyOGVJBCMXKGZILH-UHFFFAOYSA-M
XLogP-4.24
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.07
LogP ≤ 5-4.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 3,3-difluoro-2-hydroxy-2-methylpropanoate?
The IUPAC name of sodium 3,3-difluoro-2-hydroxy-2-methylpropanoate (CID 154853241) is sodium 3,3-difluoro-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for sodium 3,3-difluoro-2-hydroxy-2-methylpropanoate?
The canonical SMILES for sodium 3,3-difluoro-2-hydroxy-2-methylpropanoate is CC(O)(C(=O)[O-])C(F)F.[Na+].
What is the InChIKey of sodium 3,3-difluoro-2-hydroxy-2-methylpropanoate?
The InChIKey is OGVJBCMXKGZILH-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6F2O3.Na/c1-4(9,2(5)6)3(7)8;/h2,9H,1H3,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 3,3-difluoro-2-hydroxy-2-methylpropanoate?
sodium 3,3-difluoro-2-hydroxy-2-methylpropanoate has a molecular weight of 162.07 g/mol, XLogP of -4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,3-difluoro-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 154853241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).