1,1-difluoro-2-[[5-(1-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]methoxy]-2-oxoethanesulfonic acid

C12H16F2O8S — CID 88965768

IUPAC1,1-difluoro-2-[[5-(1-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]methoxy]-2-oxoethanesulfonic acid
SMILESCC(O)C1CC2CC(=O)OC2C1COC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H16F2O8S/c1-5(15)7-2-6-3-9(16)22-10(6)8(7)4-21-11(17)12(13,14)23(18,19)20/h5-8,10,15H,2-4H2,1H3,(H,18,19,20)
InChIKeyYBPVHKBIDRBEKV-UHFFFAOYSA-N
MW358.32 g/mol
LogP-0.04
Rot. Bonds5

About 1,1-difluoro-2-[[5-(1-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]methoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[5-(1-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]methoxy]-2-oxoethanesulfonic acid (PubChem CID 88965768) has the molecular formula C12H16F2O8S and a molecular weight of 358.32 g/mol. Its IUPAC name is 1,1-difluoro-2-[[5-(1-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[5-(1-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]methoxy]-2-oxoethanesulfonic acid
PubChem CID88965768
Molecular FormulaC12H16F2O8S
Molecular Weight358.32 g/mol
Exact Mass358.05
IUPAC Name1,1-difluoro-2-[[5-(1-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]methoxy]-2-oxoethanesulfonic acid
SMILESCC(O)C1CC2CC(=O)OC2C1COC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H16F2O8S/c1-5(15)7-2-6-3-9(16)22-10(6)8(7)4-21-11(17)12(13,14)23(18,19)20/h5-8,10,15H,2-4H2,1H3,(H,18,19,20)
InChIKeyYBPVHKBIDRBEKV-UHFFFAOYSA-N
XLogP-0.04
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[5-(1-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[5-(1-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]methoxy]-2-oxoethanesulfonic acid (CID 88965768) is 1,1-difluoro-2-[[5-(1-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[5-(1-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[5-(1-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]methoxy]-2-oxoethanesulfonic acid is CC(O)C1CC2CC(=O)OC2C1COC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[[5-(1-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]methoxy]-2-oxoethanesulfonic acid?
The InChIKey is YBPVHKBIDRBEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O8S/c1-5(15)7-2-6-3-9(16)22-10(6)8(7)4-21-11(17)12(13,14)23(18,19)20/h5-8,10,15H,2-4H2,1H3,(H,18,19,20).
What are the key properties of 1,1-difluoro-2-[[5-(1-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[5-(1-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]methoxy]-2-oxoethanesulfonic acid has a molecular weight of 358.32 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[5-(1-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 88965768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).