1,1-difluoro-2-oxo-2-[(2-oxo-5-propan-2-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl)oxy]ethanesulfonic acid

C12H16F2O7S — CID 88954546

IUPAC1,1-difluoro-2-oxo-2-[(2-oxo-5-propan-2-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl)oxy]ethanesulfonic acid
SMILESCC(C)C1CC2CC(=O)OC2C1OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H16F2O7S/c1-5(2)7-3-6-4-8(15)20-9(6)10(7)21-11(16)12(13,14)22(17,18)19/h5-7,9-10H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyMTAOPBZSMHDBTJ-UHFFFAOYSA-N
MW342.32 g/mol
LogP0.99
Rot. Bonds4

About 1,1-difluoro-2-oxo-2-[(2-oxo-5-propan-2-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl)oxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[(2-oxo-5-propan-2-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl)oxy]ethanesulfonic acid (PubChem CID 88954546) has the molecular formula C12H16F2O7S and a molecular weight of 342.32 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[(2-oxo-5-propan-2-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl)oxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[(2-oxo-5-propan-2-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl)oxy]ethanesulfonic acid
PubChem CID88954546
Molecular FormulaC12H16F2O7S
Molecular Weight342.32 g/mol
Exact Mass342.06
IUPAC Name1,1-difluoro-2-oxo-2-[(2-oxo-5-propan-2-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl)oxy]ethanesulfonic acid
SMILESCC(C)C1CC2CC(=O)OC2C1OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H16F2O7S/c1-5(2)7-3-6-4-8(15)20-9(6)10(7)21-11(16)12(13,14)22(17,18)19/h5-7,9-10H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyMTAOPBZSMHDBTJ-UHFFFAOYSA-N
XLogP0.99
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 50.99
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-oxo-2-[(2-oxo-5-propan-2-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl)oxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[(2-oxo-5-propan-2-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl)oxy]ethanesulfonic acid (CID 88954546) is 1,1-difluoro-2-oxo-2-[(2-oxo-5-propan-2-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl)oxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[(2-oxo-5-propan-2-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl)oxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[(2-oxo-5-propan-2-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl)oxy]ethanesulfonic acid is CC(C)C1CC2CC(=O)OC2C1OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[(2-oxo-5-propan-2-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl)oxy]ethanesulfonic acid?
The InChIKey is MTAOPBZSMHDBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O7S/c1-5(2)7-3-6-4-8(15)20-9(6)10(7)21-11(16)12(13,14)22(17,18)19/h5-7,9-10H,3-4H2,1-2H3,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-oxo-2-[(2-oxo-5-propan-2-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl)oxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[(2-oxo-5-propan-2-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl)oxy]ethanesulfonic acid has a molecular weight of 342.32 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[(2-oxo-5-propan-2-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl)oxy]ethanesulfonic acid is sourced from PubChem (CID 88954546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).