1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid

C8H10F2O8S2 — CID 89007067

IUPAC1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)OC1CSCCO1
InChIInChI=1S/C8H10F2O8S2/c9-8(10,20(13,14)15)7(12)17-3-5(11)18-6-4-19-2-1-16-6/h6H,1-4H2,(H,13,14,15)
InChIKeyOMFVOKOWKKIQBP-UHFFFAOYSA-N
MW336.29 g/mol
LogP-0.36
Rot. Bonds5

About 1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid (PubChem CID 89007067) has the molecular formula C8H10F2O8S2 and a molecular weight of 336.29 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid
PubChem CID89007067
Molecular FormulaC8H10F2O8S2
Molecular Weight336.29 g/mol
Exact Mass335.98
IUPAC Name1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)OC1CSCCO1
InChIInChI=1S/C8H10F2O8S2/c9-8(10,20(13,14)15)7(12)17-3-5(11)18-6-4-19-2-1-16-6/h6H,1-4H2,(H,13,14,15)
InChIKeyOMFVOKOWKKIQBP-UHFFFAOYSA-N
XLogP-0.36
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid (CID 89007067) is 1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid is O=C(COC(=O)C(F)(F)S(=O)(=O)O)OC1CSCCO1.
What is the InChIKey of 1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid?
The InChIKey is OMFVOKOWKKIQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O8S2/c9-8(10,20(13,14)15)7(12)17-3-5(11)18-6-4-19-2-1-16-6/h6H,1-4H2,(H,13,14,15).
What are the key properties of 1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid has a molecular weight of 336.29 g/mol, XLogP of -0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 89007067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).