2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonic acid

C5H8F2O7S — CID 58021584

IUPAC2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OCC(O)CO)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H8F2O7S/c6-5(7,15(11,12)13)4(10)14-2-3(9)1-8/h3,8-9H,1-2H2,(H,11,12,13)
InChIKeyMCJYRLMMQBQHOG-UHFFFAOYSA-N
MW250.17 g/mol
LogP-1.64
Rot. Bonds5

About 2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonic acid

2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 58021584) has the molecular formula C5H8F2O7S and a molecular weight of 250.17 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID58021584
Molecular FormulaC5H8F2O7S
Molecular Weight250.17 g/mol
Exact Mass250.00
IUPAC Name2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OCC(O)CO)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H8F2O7S/c6-5(7,15(11,12)13)4(10)14-2-3(9)1-8/h3,8-9H,1-2H2,(H,11,12,13)
InChIKeyMCJYRLMMQBQHOG-UHFFFAOYSA-N
XLogP-1.64
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 5-1.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021572
butane-1,2-diol;bis(trifluoromethanesulfonic acid)
CID 87128154
1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid
CID 88883230
2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 118231624
[(2S)-2,3-dihydroxypropyl] carbamate
CID 141178909
1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-2-oxoethanesulfonic acid
CID 58903316
1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid
CID 129070703
2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 87664780
2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89277023
butane-1,2-diol;bis(2-fluoropropane-2-sulfonic acid)
CID 87128346
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 162488757
2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89408594

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonic acid (CID 58021584) is 2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonic acid is O=C(OCC(O)CO)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is MCJYRLMMQBQHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2O7S/c6-5(7,15(11,12)13)4(10)14-2-3(9)1-8/h3,8-9H,1-2H2,(H,11,12,13).
What are the key properties of 2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 250.17 g/mol, XLogP of -1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 58021584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).