1,1-difluoro-2-oxo-2-[2-oxo-2-(2-oxocyclohexyl)oxyethoxy]ethanesulfonic acid

C10H12F2O8S — CID 87157567

IUPAC1,1-difluoro-2-oxo-2-[2-oxo-2-(2-oxocyclohexyl)oxyethoxy]ethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)OC1CCCCC1=O
InChIInChI=1S/C10H12F2O8S/c11-10(12,21(16,17)18)9(15)19-5-8(14)20-7-4-2-1-3-6(7)13/h7H,1-5H2,(H,16,17,18)
InChIKeyPPBUCMYDPPTNKV-UHFFFAOYSA-N
MW330.26 g/mol
LogP0.07
Rot. Bonds5

About 1,1-difluoro-2-oxo-2-[2-oxo-2-(2-oxocyclohexyl)oxyethoxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[2-oxo-2-(2-oxocyclohexyl)oxyethoxy]ethanesulfonic acid (PubChem CID 87157567) has the molecular formula C10H12F2O8S and a molecular weight of 330.26 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[2-oxo-2-(2-oxocyclohexyl)oxyethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[2-oxo-2-(2-oxocyclohexyl)oxyethoxy]ethanesulfonic acid
PubChem CID87157567
Molecular FormulaC10H12F2O8S
Molecular Weight330.26 g/mol
Exact Mass330.02
IUPAC Name1,1-difluoro-2-oxo-2-[2-oxo-2-(2-oxocyclohexyl)oxyethoxy]ethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)OC1CCCCC1=O
InChIInChI=1S/C10H12F2O8S/c11-10(12,21(16,17)18)9(15)19-5-8(14)20-7-4-2-1-3-6(7)13/h7H,1-5H2,(H,16,17,18)
InChIKeyPPBUCMYDPPTNKV-UHFFFAOYSA-N
XLogP0.07
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 50.07
H-Bond Donors ≤ 51
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-oxo-2-[2-oxo-2-(2-oxocyclohexyl)oxyethoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[2-oxo-2-(2-oxocyclohexyl)oxyethoxy]ethanesulfonic acid (CID 87157567) is 1,1-difluoro-2-oxo-2-[2-oxo-2-(2-oxocyclohexyl)oxyethoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[2-oxo-2-(2-oxocyclohexyl)oxyethoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[2-oxo-2-(2-oxocyclohexyl)oxyethoxy]ethanesulfonic acid is O=C(COC(=O)C(F)(F)S(=O)(=O)O)OC1CCCCC1=O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[2-oxo-2-(2-oxocyclohexyl)oxyethoxy]ethanesulfonic acid?
The InChIKey is PPBUCMYDPPTNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O8S/c11-10(12,21(16,17)18)9(15)19-5-8(14)20-7-4-2-1-3-6(7)13/h7H,1-5H2,(H,16,17,18).
What are the key properties of 1,1-difluoro-2-oxo-2-[2-oxo-2-(2-oxocyclohexyl)oxyethoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[2-oxo-2-(2-oxocyclohexyl)oxyethoxy]ethanesulfonic acid has a molecular weight of 330.26 g/mol, XLogP of 0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[2-oxo-2-(2-oxocyclohexyl)oxyethoxy]ethanesulfonic acid is sourced from PubChem (CID 87157567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).