2,2,2-trifluoroethyl butane-2-sulfonate

C6H11F3O3S — CID 20811121

IUPAC2,2,2-trifluoroethyl butane-2-sulfonate
SMILESCCC(C)S(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-3-5(2)13(10,11)12-4-6(7,8)9/h5H,3-4H2,1-2H3
InChIKeyOOWKBPMCYURPAD-UHFFFAOYSA-N
MW220.21 g/mol
LogP1.69
Rot. Bonds4

About 2,2,2-trifluoroethyl butane-2-sulfonate

2,2,2-trifluoroethyl butane-2-sulfonate (PubChem CID 20811121) has the molecular formula C6H11F3O3S and a molecular weight of 220.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl butane-2-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl butane-2-sulfonate
PubChem CID20811121
Molecular FormulaC6H11F3O3S
Molecular Weight220.21 g/mol
Exact Mass220.04
IUPAC Name2,2,2-trifluoroethyl butane-2-sulfonate
SMILESCCC(C)S(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-3-5(2)13(10,11)12-4-6(7,8)9/h5H,3-4H2,1-2H3
InChIKeyOOWKBPMCYURPAD-UHFFFAOYSA-N
XLogP1.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,2,2-trifluoroethyl butane-2-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl butane-2-sulfonate (CID 20811121) is 2,2,2-trifluoroethyl butane-2-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl butane-2-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl butane-2-sulfonate is CCC(C)S(=O)(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl butane-2-sulfonate?
The InChIKey is OOWKBPMCYURPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O3S/c1-3-5(2)13(10,11)12-4-6(7,8)9/h5H,3-4H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl butane-2-sulfonate?
2,2,2-trifluoroethyl butane-2-sulfonate has a molecular weight of 220.21 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl butane-2-sulfonate is sourced from PubChem (CID 20811121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).