lithium;3-bis[(2-carboxy-2,2-difluoroacetyl)oxy]phosphoryloxy-2,2-difluoro-3-oxopropanoic acid;hydride

C9H4F6LiO13P — CID 174143699

IUPAClithium;3-bis[(2-carboxy-2,2-difluoroacetyl)oxy]phosphoryloxy-2,2-difluoro-3-oxopropanoic acid;hydride
SMILESO=C(O)C(F)(F)C(=O)OP(=O)(OC(=O)C(F)(F)C(=O)O)OC(=O)C(F)(F)C(=O)O.[H-].[Li+]
InChIInChI=1S/C9H3F6O13P.Li.H/c10-7(11,1(16)17)4(22)26-29(25,27-5(23)8(12,13)2(18)19)28-6(24)9(14,15)3(20)21;;/h(H,16,17)(H,18,19)(H,20,21);;/q;+1;-1
InChIKeyHNIDKKNNKQWCIV-UHFFFAOYSA-N
MW472.02 g/mol
LogP-3.00
Rot. Bonds9

About lithium;3-bis[(2-carboxy-2,2-difluoroacetyl)oxy]phosphoryloxy-2,2-difluoro-3-oxopropanoic acid;hydride

lithium;3-bis[(2-carboxy-2,2-difluoroacetyl)oxy]phosphoryloxy-2,2-difluoro-3-oxopropanoic acid;hydride (PubChem CID 174143699) has the molecular formula C9H4F6LiO13P and a molecular weight of 472.02 g/mol. Its IUPAC name is lithium;3-bis[(2-carboxy-2,2-difluoroacetyl)oxy]phosphoryloxy-2,2-difluoro-3-oxopropanoic acid;hydride.

Molecular Properties

Compound Namelithium;3-bis[(2-carboxy-2,2-difluoroacetyl)oxy]phosphoryloxy-2,2-difluoro-3-oxopropanoic acid;hydride
PubChem CID174143699
Molecular FormulaC9H4F6LiO13P
Molecular Weight472.02 g/mol
Exact Mass471.95
IUPAC Namelithium;3-bis[(2-carboxy-2,2-difluoroacetyl)oxy]phosphoryloxy-2,2-difluoro-3-oxopropanoic acid;hydride
SMILESO=C(O)C(F)(F)C(=O)OP(=O)(OC(=O)C(F)(F)C(=O)O)OC(=O)C(F)(F)C(=O)O.[H-].[Li+]
InChIInChI=1S/C9H3F6O13P.Li.H/c10-7(11,1(16)17)4(22)26-29(25,27-5(23)8(12,13)2(18)19)28-6(24)9(14,15)3(20)21;;/h(H,16,17)(H,18,19)(H,20,21);;/q;+1;-1
InChIKeyHNIDKKNNKQWCIV-UHFFFAOYSA-N
XLogP-3.00
TPSA207.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.02
LogP ≤ 5-3.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoropropanedioic acid
CID 10130002
lithium;diacetyloxyphosphoryl acetate;hydride
CID 175589936
trilithium;difluoro 2,2-difluoropropanedioate;phosphate
CID 172792476
phosphoric acid;2,2,2-trifluoroacetic acid
CID 87428965
2,2,3-trifluoro-3-oxopropanoic acid
CID 57488659
lithium;2-chloro-2,2-difluoroacetic acid;hydride
CID 173193324
3,3-difluoro-2-methoxycarbonyl-2-methylbutanoic acid
CID 135382206
magnesium;hydride;tris(2,2,2-trifluoroacetic acid)
CID 173424393
magnesium;hydride;bis(2,2,2-trifluoroacetic acid)
CID 173420344
phosphono 2,2,2-trifluoroacetate
CID 57464439
fluorophosphonic acid;2,2,2-trifluoroacetic acid
CID 173131932
(2,2,2-trifluoroacetyl) phosphate
CID 57464438

Frequently Asked Questions

What is the IUPAC name of lithium;3-bis[(2-carboxy-2,2-difluoroacetyl)oxy]phosphoryloxy-2,2-difluoro-3-oxopropanoic acid;hydride?
The IUPAC name of lithium;3-bis[(2-carboxy-2,2-difluoroacetyl)oxy]phosphoryloxy-2,2-difluoro-3-oxopropanoic acid;hydride (CID 174143699) is lithium;3-bis[(2-carboxy-2,2-difluoroacetyl)oxy]phosphoryloxy-2,2-difluoro-3-oxopropanoic acid;hydride.
What is the SMILES notation for lithium;3-bis[(2-carboxy-2,2-difluoroacetyl)oxy]phosphoryloxy-2,2-difluoro-3-oxopropanoic acid;hydride?
The canonical SMILES for lithium;3-bis[(2-carboxy-2,2-difluoroacetyl)oxy]phosphoryloxy-2,2-difluoro-3-oxopropanoic acid;hydride is O=C(O)C(F)(F)C(=O)OP(=O)(OC(=O)C(F)(F)C(=O)O)OC(=O)C(F)(F)C(=O)O.[H-].[Li+].
What is the InChIKey of lithium;3-bis[(2-carboxy-2,2-difluoroacetyl)oxy]phosphoryloxy-2,2-difluoro-3-oxopropanoic acid;hydride?
The InChIKey is HNIDKKNNKQWCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F6O13P.Li.H/c10-7(11,1(16)17)4(22)26-29(25,27-5(23)8(12,13)2(18)19)28-6(24)9(14,15)3(20)21;;/h(H,16,17)(H,18,19)(H,20,21);;/q;+1;-1.
What are the key properties of lithium;3-bis[(2-carboxy-2,2-difluoroacetyl)oxy]phosphoryloxy-2,2-difluoro-3-oxopropanoic acid;hydride?
lithium;3-bis[(2-carboxy-2,2-difluoroacetyl)oxy]phosphoryloxy-2,2-difluoro-3-oxopropanoic acid;hydride has a molecular weight of 472.02 g/mol, XLogP of -3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-bis[(2-carboxy-2,2-difluoroacetyl)oxy]phosphoryloxy-2,2-difluoro-3-oxopropanoic acid;hydride is sourced from PubChem (CID 174143699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).