bis(2,2,2-trifluoroethyl) 2-methylsulfonyloxybutanedioate

C9H10F6O7S — CID 88550119

IUPACbis(2,2,2-trifluoroethyl) 2-methylsulfonyloxybutanedioate
SMILESCS(=O)(=O)OC(CC(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H10F6O7S/c1-23(18,19)22-5(7(17)21-4-9(13,14)15)2-6(16)20-3-8(10,11)12/h5H,2-4H2,1H3
InChIKeyMJCYDKQNDWMSHR-UHFFFAOYSA-N
MW376.23 g/mol
LogP0.93
Rot. Bonds7

About bis(2,2,2-trifluoroethyl) 2-methylsulfonyloxybutanedioate

bis(2,2,2-trifluoroethyl) 2-methylsulfonyloxybutanedioate (PubChem CID 88550119) has the molecular formula C9H10F6O7S and a molecular weight of 376.23 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 2-methylsulfonyloxybutanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 2-methylsulfonyloxybutanedioate
PubChem CID88550119
Molecular FormulaC9H10F6O7S
Molecular Weight376.23 g/mol
Exact Mass376.01
IUPAC Namebis(2,2,2-trifluoroethyl) 2-methylsulfonyloxybutanedioate
SMILESCS(=O)(=O)OC(CC(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H10F6O7S/c1-23(18,19)22-5(7(17)21-4-9(13,14)15)2-6(16)20-3-8(10,11)12/h5H,2-4H2,1H3
InChIKeyMJCYDKQNDWMSHR-UHFFFAOYSA-N
XLogP0.93
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 2-methylsulfonyloxybutanedioate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 2-methylsulfonyloxybutanedioate (CID 88550119) is bis(2,2,2-trifluoroethyl) 2-methylsulfonyloxybutanedioate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 2-methylsulfonyloxybutanedioate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 2-methylsulfonyloxybutanedioate is CS(=O)(=O)OC(CC(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 2-methylsulfonyloxybutanedioate?
The InChIKey is MJCYDKQNDWMSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6O7S/c1-23(18,19)22-5(7(17)21-4-9(13,14)15)2-6(16)20-3-8(10,11)12/h5H,2-4H2,1H3.
What are the key properties of bis(2,2,2-trifluoroethyl) 2-methylsulfonyloxybutanedioate?
bis(2,2,2-trifluoroethyl) 2-methylsulfonyloxybutanedioate has a molecular weight of 376.23 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) 2-methylsulfonyloxybutanedioate is sourced from PubChem (CID 88550119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).