1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid

C8H14F2O7S — CID 88883230

IUPAC1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid
SMILESO=C(OCCCOCCCO)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H14F2O7S/c9-8(10,18(13,14)15)7(12)17-6-2-5-16-4-1-3-11/h11H,1-6H2,(H,13,14,15)
InChIKeyZQBWSUCVTGJLAK-UHFFFAOYSA-N
MW292.26 g/mol
LogP-0.20
Rot. Bonds9

About 1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid (PubChem CID 88883230) has the molecular formula C8H14F2O7S and a molecular weight of 292.26 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid
PubChem CID88883230
Molecular FormulaC8H14F2O7S
Molecular Weight292.26 g/mol
Exact Mass292.04
IUPAC Name1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid
SMILESO=C(OCCCOCCCO)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H14F2O7S/c9-8(10,18(13,14)15)7(12)17-6-2-5-16-4-1-3-11/h11H,1-6H2,(H,13,14,15)
InChIKeyZQBWSUCVTGJLAK-UHFFFAOYSA-N
XLogP-0.20
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2,2-dimethylbutanoate
CID 140829607
2-[5-[(2-ethyloxiran-2-yl)methoxy]pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 164777408
1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid
CID 89185347
4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate
CID 91692720
2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 163802492
2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 118231624
3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propan-1-ol
CID 15061564
2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021584
1,1-difluoro-2-[6-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhexoxy]-2-oxoethanesulfonic acid
CID 90394998
1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid
CID 129190188
2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 87664780
3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate
CID 158830331

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid (CID 88883230) is 1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid is O=C(OCCCOCCCO)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid?
The InChIKey is ZQBWSUCVTGJLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O7S/c9-8(10,18(13,14)15)7(12)17-6-2-5-16-4-1-3-11/h11H,1-6H2,(H,13,14,15).
What are the key properties of 1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid has a molecular weight of 292.26 g/mol, XLogP of -0.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 88883230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).