sodium 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate

C8H11F2NaO5 — CID 142696883

IUPACsodium 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
SMILESCC1(C)OCC(C(O)C(F)(F)C(=O)[O-])O1.[Na+]
InChIInChI=1S/C8H12F2O5.Na/c1-7(2)14-3-4(15-7)5(11)8(9,10)6(12)13;/h4-5,11H,3H2,1-2H3,(H,12,13);/q;+1/p-1
InChIKeyAZZUDFMMKNCLEB-UHFFFAOYSA-M
MW248.16 g/mol
LogP-4.11
Rot. Bonds3

About sodium 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate

sodium 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate (PubChem CID 142696883) has the molecular formula C8H11F2NaO5 and a molecular weight of 248.16 g/mol. Its IUPAC name is sodium 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate.

Molecular Properties

Compound Namesodium 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
PubChem CID142696883
Molecular FormulaC8H11F2NaO5
Molecular Weight248.16 g/mol
Exact Mass248.05
IUPAC Namesodium 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
SMILESCC1(C)OCC(C(O)C(F)(F)C(=O)[O-])O1.[Na+]
InChIInChI=1S/C8H12F2O5.Na/c1-7(2)14-3-4(15-7)5(11)8(9,10)6(12)13;/h4-5,11H,3H2,1-2H3,(H,12,13);/q;+1/p-1
InChIKeyAZZUDFMMKNCLEB-UHFFFAOYSA-M
XLogP-4.11
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 5-4.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid
CID 70971511
S-tert-butyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanethioate
CID 134990555
ethyl (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 13477298
potassium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 165430844
2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid
CID 175078711
(1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 59052003
(2,2-dimethyl-1,3-dioxolan-4-yl)-(2,2,2-trifluoroethoxy)methanol
CID 173017765
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetamide
CID 13388534
ethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate
CID 162368058
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
CID 129075073

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate?
The IUPAC name of sodium 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate (CID 142696883) is sodium 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate.
What is the SMILES notation for sodium 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate?
The canonical SMILES for sodium 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate is CC1(C)OCC(C(O)C(F)(F)C(=O)[O-])O1.[Na+].
What is the InChIKey of sodium 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate?
The InChIKey is AZZUDFMMKNCLEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12F2O5.Na/c1-7(2)14-3-4(15-7)5(11)8(9,10)6(12)13;/h4-5,11H,3H2,1-2H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate?
sodium 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate has a molecular weight of 248.16 g/mol, XLogP of -4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate is sourced from PubChem (CID 142696883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).