bis(2,2,2-trifluoroethyl) 2,3-bis(methylsulfonyloxy)butanedioate

C10H12F6O10S2 — CID 88550832

IUPACbis(2,2,2-trifluoroethyl) 2,3-bis(methylsulfonyloxy)butanedioate
SMILESCS(=O)(=O)OC(C(=O)OCC(F)(F)F)C(OS(C)(=O)=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C10H12F6O10S2/c1-27(19,20)25-5(7(17)23-3-9(11,12)13)6(26-28(2,21)22)8(18)24-4-10(14,15)16/h5-6H,3-4H2,1-2H3
InChIKeyQTHOHXBTWHLNEI-UHFFFAOYSA-N
MW470.32 g/mol
LogP-0.11
Rot. Bonds9

About bis(2,2,2-trifluoroethyl) 2,3-bis(methylsulfonyloxy)butanedioate

bis(2,2,2-trifluoroethyl) 2,3-bis(methylsulfonyloxy)butanedioate (PubChem CID 88550832) has the molecular formula C10H12F6O10S2 and a molecular weight of 470.32 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 2,3-bis(methylsulfonyloxy)butanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 2,3-bis(methylsulfonyloxy)butanedioate
PubChem CID88550832
Molecular FormulaC10H12F6O10S2
Molecular Weight470.32 g/mol
Exact Mass469.98
IUPAC Namebis(2,2,2-trifluoroethyl) 2,3-bis(methylsulfonyloxy)butanedioate
SMILESCS(=O)(=O)OC(C(=O)OCC(F)(F)F)C(OS(C)(=O)=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C10H12F6O10S2/c1-27(19,20)25-5(7(17)23-3-9(11,12)13)6(26-28(2,21)22)8(18)24-4-10(14,15)16/h5-6H,3-4H2,1-2H3
InChIKeyQTHOHXBTWHLNEI-UHFFFAOYSA-N
XLogP-0.11
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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) 2,3-bis(methylsulfonyloxy)butanedioate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 2,3-bis(methylsulfonyloxy)butanedioate (CID 88550832) is bis(2,2,2-trifluoroethyl) 2,3-bis(methylsulfonyloxy)butanedioate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 2,3-bis(methylsulfonyloxy)butanedioate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 2,3-bis(methylsulfonyloxy)butanedioate is CS(=O)(=O)OC(C(=O)OCC(F)(F)F)C(OS(C)(=O)=O)C(=O)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 2,3-bis(methylsulfonyloxy)butanedioate?
The InChIKey is QTHOHXBTWHLNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6O10S2/c1-27(19,20)25-5(7(17)23-3-9(11,12)13)6(26-28(2,21)22)8(18)24-4-10(14,15)16/h5-6H,3-4H2,1-2H3.
What are the key properties of bis(2,2,2-trifluoroethyl) 2,3-bis(methylsulfonyloxy)butanedioate?
bis(2,2,2-trifluoroethyl) 2,3-bis(methylsulfonyloxy)butanedioate has a molecular weight of 470.32 g/mol, XLogP of -0.11, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) 2,3-bis(methylsulfonyloxy)butanedioate is sourced from PubChem (CID 88550832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).