1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid

C12H14F2O6S — CID 89185347

IUPAC1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid
SMILESO=C(OCCOCCc1ccccc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H14F2O6S/c13-12(14,21(16,17)18)11(15)20-9-8-19-7-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17,18)
InChIKeyPLRZXNXJRXBZBN-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.27
Rot. Bonds8

About 1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid (PubChem CID 89185347) has the molecular formula C12H14F2O6S and a molecular weight of 324.30 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid
PubChem CID89185347
Molecular FormulaC12H14F2O6S
Molecular Weight324.30 g/mol
Exact Mass324.05
IUPAC Name1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid
SMILESO=C(OCCOCCc1ccccc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H14F2O6S/c13-12(14,21(16,17)18)11(15)20-9-8-19-7-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17,18)
InChIKeyPLRZXNXJRXBZBN-UHFFFAOYSA-N
XLogP1.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylethoxy)ethyl trifluoromethanesulfonate
CID 86626735
bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate
CID 69172633
1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid
CID 88883230
2-(2-methoxyethoxy)ethylbenzene
CID 21135488
3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate
CID 10588942
2-amino-2-methyl-3-(2-phenylethoxy)propanoic acid
CID 114987450
methyl 2-amino-2-methyl-3-(2-phenylethoxy)propanoate
CID 114990437
2-[3-(2-phenylethoxy)propylsulfonyl]ethyl benzoate
CID 57106999
1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 87664747
1,1-difluoro-2-oxo-2-[2-[(3-phenyl-1-adamantyl)oxy]ethoxy]ethanesulfonic acid
CID 88954565
2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate
CID 140526627
1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid
CID 87412488

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid (CID 89185347) is 1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid is O=C(OCCOCCc1ccccc1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid?
The InChIKey is PLRZXNXJRXBZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O6S/c13-12(14,21(16,17)18)11(15)20-9-8-19-7-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17,18).
What are the key properties of 1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid has a molecular weight of 324.30 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid is sourced from PubChem (CID 89185347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).