sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride

C10H11F2NaO6S — CID 173069557

IUPACsodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride
SMILESO=C(COc1ccccc1)OCC(F)(F)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C10H10F2O6S.Na.H/c11-10(12,19(14,15)16)7-18-9(13)6-17-8-4-2-1-3-5-8;;/h1-5H,6-7H2,(H,14,15,16);;/q;+1;-1
InChIKeyPLQAHEPMHZICMC-UHFFFAOYSA-N
MW320.24 g/mol
LogP-1.79
Rot. Bonds6

About sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride

sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride (PubChem CID 173069557) has the molecular formula C10H11F2NaO6S and a molecular weight of 320.24 g/mol. Its IUPAC name is sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride
PubChem CID173069557
Molecular FormulaC10H11F2NaO6S
Molecular Weight320.24 g/mol
Exact Mass320.01
IUPAC Namesodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride
SMILESO=C(COc1ccccc1)OCC(F)(F)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C10H10F2O6S.Na.H/c11-10(12,19(14,15)16)7-18-9(13)6-17-8-4-2-1-3-5-8;;/h1-5H,6-7H2,(H,14,15,16);;/q;+1;-1
InChIKeyPLQAHEPMHZICMC-UHFFFAOYSA-N
XLogP-1.79
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 5-1.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 154594595
1,1-difluoro-2-phenoxyethanesulfonic acid
CID 129070528
2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
CID 154594594
1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
CID 59318562
sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride
CID 173069653
1,1-difluoro-2-[2-(4-iodophenoxy)acetyl]oxyethanesulfonate
CID 176759067
1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid
CID 159099553
2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070607
1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid
CID 159099558
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 157134999
chlorosulfonyl 2-phenoxyacetate
CID 87253994

Frequently Asked Questions

What is the IUPAC name of sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride?
The IUPAC name of sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride (CID 173069557) is sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride.
What is the SMILES notation for sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride?
The canonical SMILES for sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride is O=C(COc1ccccc1)OCC(F)(F)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride?
The InChIKey is PLQAHEPMHZICMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O6S.Na.H/c11-10(12,19(14,15)16)7-18-9(13)6-17-8-4-2-1-3-5-8;;/h1-5H,6-7H2,(H,14,15,16);;/q;+1;-1.
What are the key properties of sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride?
sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride has a molecular weight of 320.24 g/mol, XLogP of -1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride is sourced from PubChem (CID 173069557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).