2-[(3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C12H16F2O7S — CID 88566762

IUPAC2-[(3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC1(C)OC(=O)C2CC(COC(=O)C(F)(F)S(=O)(=O)O)CC21
InChIInChI=1S/C12H16F2O7S/c1-11(2)8-4-6(3-7(8)9(15)21-11)5-20-10(16)12(13,14)22(17,18)19/h6-8H,3-5H2,1-2H3,(H,17,18,19)
InChIKeyGFKUHKQSLZZLJR-UHFFFAOYSA-N
MW342.32 g/mol
LogP0.99
Rot. Bonds4

About 2-[(3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[(3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 88566762) has the molecular formula C12H16F2O7S and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[(3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID88566762
Molecular FormulaC12H16F2O7S
Molecular Weight342.32 g/mol
Exact Mass342.06
IUPAC Name2-[(3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC1(C)OC(=O)C2CC(COC(=O)C(F)(F)S(=O)(=O)O)CC21
InChIInChI=1S/C12H16F2O7S/c1-11(2)8-4-6(3-7(8)9(15)21-11)5-20-10(16)12(13,14)22(17,18)19/h6-8H,3-5H2,1-2H3,(H,17,18,19)
InChIKeyGFKUHKQSLZZLJR-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 2-[(3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[(3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 88566762) is 2-[(3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[(3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[(3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CC1(C)OC(=O)C2CC(COC(=O)C(F)(F)S(=O)(=O)O)CC21.
What is the InChIKey of 2-[(3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is GFKUHKQSLZZLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O7S/c1-11(2)8-4-6(3-7(8)9(15)21-11)5-20-10(16)12(13,14)22(17,18)19/h6-8H,3-5H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[(3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[(3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic 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 2-[(3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 88566762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).