1,1-difluoro-2-[(1,2,2,3-tetramethyl-5-oxocyclopentyl)methylsulfonyloxy]ethanesulfonic acid

C12H20F2O7S2 — CID 89357243

IUPAC1,1-difluoro-2-[(1,2,2,3-tetramethyl-5-oxocyclopentyl)methylsulfonyloxy]ethanesulfonic acid
SMILESCC1CC(=O)C(C)(CS(=O)(=O)OCC(F)(F)S(=O)(=O)O)C1(C)C
InChIInChI=1S/C12H20F2O7S2/c1-8-5-9(15)11(4,10(8,2)3)7-22(16,17)21-6-12(13,14)23(18,19)20/h8H,5-7H2,1-4H3,(H,18,19,20)
InChIKeyRHLAFPUDLAXCLY-UHFFFAOYSA-N
MW378.42 g/mol
LogP1.45
Rot. Bonds6

About 1,1-difluoro-2-[(1,2,2,3-tetramethyl-5-oxocyclopentyl)methylsulfonyloxy]ethanesulfonic acid

1,1-difluoro-2-[(1,2,2,3-tetramethyl-5-oxocyclopentyl)methylsulfonyloxy]ethanesulfonic acid (PubChem CID 89357243) has the molecular formula C12H20F2O7S2 and a molecular weight of 378.42 g/mol. Its IUPAC name is 1,1-difluoro-2-[(1,2,2,3-tetramethyl-5-oxocyclopentyl)methylsulfonyloxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(1,2,2,3-tetramethyl-5-oxocyclopentyl)methylsulfonyloxy]ethanesulfonic acid
PubChem CID89357243
Molecular FormulaC12H20F2O7S2
Molecular Weight378.42 g/mol
Exact Mass378.06
IUPAC Name1,1-difluoro-2-[(1,2,2,3-tetramethyl-5-oxocyclopentyl)methylsulfonyloxy]ethanesulfonic acid
SMILESCC1CC(=O)C(C)(CS(=O)(=O)OCC(F)(F)S(=O)(=O)O)C1(C)C
InChIInChI=1S/C12H20F2O7S2/c1-8-5-9(15)11(4,10(8,2)3)7-22(16,17)21-6-12(13,14)23(18,19)20/h8H,5-7H2,1-4H3,(H,18,19,20)
InChIKeyRHLAFPUDLAXCLY-UHFFFAOYSA-N
XLogP1.45
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'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-[(1,2,2,3-tetramethyl-5-oxocyclopentyl)methylsulfonyloxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(1,2,2,3-tetramethyl-5-oxocyclopentyl)methylsulfonyloxy]ethanesulfonic acid (CID 89357243) is 1,1-difluoro-2-[(1,2,2,3-tetramethyl-5-oxocyclopentyl)methylsulfonyloxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(1,2,2,3-tetramethyl-5-oxocyclopentyl)methylsulfonyloxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(1,2,2,3-tetramethyl-5-oxocyclopentyl)methylsulfonyloxy]ethanesulfonic acid is CC1CC(=O)C(C)(CS(=O)(=O)OCC(F)(F)S(=O)(=O)O)C1(C)C.
What is the InChIKey of 1,1-difluoro-2-[(1,2,2,3-tetramethyl-5-oxocyclopentyl)methylsulfonyloxy]ethanesulfonic acid?
The InChIKey is RHLAFPUDLAXCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O7S2/c1-8-5-9(15)11(4,10(8,2)3)7-22(16,17)21-6-12(13,14)23(18,19)20/h8H,5-7H2,1-4H3,(H,18,19,20).
What are the key properties of 1,1-difluoro-2-[(1,2,2,3-tetramethyl-5-oxocyclopentyl)methylsulfonyloxy]ethanesulfonic acid?
1,1-difluoro-2-[(1,2,2,3-tetramethyl-5-oxocyclopentyl)methylsulfonyloxy]ethanesulfonic acid has a molecular weight of 378.42 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(1,2,2,3-tetramethyl-5-oxocyclopentyl)methylsulfonyloxy]ethanesulfonic acid is sourced from PubChem (CID 89357243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).