1,1-difluoro-2-[(1-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)oxy]-2-oxoethanesulfonic acid

C10H12F2O7S — CID 88927312

IUPAC1,1-difluoro-2-[(1-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)oxy]-2-oxoethanesulfonic acid
SMILESCC1OC(=O)C2CC(OC(=O)C(F)(F)S(=O)(=O)O)CC12
InChIInChI=1S/C10H12F2O7S/c1-4-6-2-5(3-7(6)8(13)18-4)19-9(14)10(11,12)20(15,16)17/h4-7H,2-3H2,1H3,(H,15,16,17)
InChIKeyIDPIHUFFUDFYHB-UHFFFAOYSA-N
MW314.26 g/mol
LogP0.35
Rot. Bonds3

About 1,1-difluoro-2-[(1-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[(1-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)oxy]-2-oxoethanesulfonic acid (PubChem CID 88927312) has the molecular formula C10H12F2O7S and a molecular weight of 314.26 g/mol. Its IUPAC name is 1,1-difluoro-2-[(1-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(1-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)oxy]-2-oxoethanesulfonic acid
PubChem CID88927312
Molecular FormulaC10H12F2O7S
Molecular Weight314.26 g/mol
Exact Mass314.03
IUPAC Name1,1-difluoro-2-[(1-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)oxy]-2-oxoethanesulfonic acid
SMILESCC1OC(=O)C2CC(OC(=O)C(F)(F)S(=O)(=O)O)CC12
InChIInChI=1S/C10H12F2O7S/c1-4-6-2-5(3-7(6)8(13)18-4)19-9(14)10(11,12)20(15,16)17/h4-7H,2-3H2,1H3,(H,15,16,17)
InChIKeyIDPIHUFFUDFYHB-UHFFFAOYSA-N
XLogP0.35
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(1-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(1-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)oxy]-2-oxoethanesulfonic acid (CID 88927312) is 1,1-difluoro-2-[(1-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(1-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(1-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)oxy]-2-oxoethanesulfonic acid is CC1OC(=O)C2CC(OC(=O)C(F)(F)S(=O)(=O)O)CC12.
What is the InChIKey of 1,1-difluoro-2-[(1-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)oxy]-2-oxoethanesulfonic acid?
The InChIKey is IDPIHUFFUDFYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O7S/c1-4-6-2-5(3-7(6)8(13)18-4)19-9(14)10(11,12)20(15,16)17/h4-7H,2-3H2,1H3,(H,15,16,17).
What are the key properties of 1,1-difluoro-2-[(1-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[(1-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)oxy]-2-oxoethanesulfonic acid has a molecular weight of 314.26 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(1-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 88927312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).