(3,3,3-trifluoro-2,2-dimethylpropyl) trifluoromethanesulfonate

C6H8F6O3S — CID 137373877

IUPAC(3,3,3-trifluoro-2,2-dimethylpropyl) trifluoromethanesulfonate
SMILESCC(C)(COS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H8F6O3S/c1-4(2,5(7,8)9)3-15-16(13,14)6(10,11)12/h3H2,1-2H3
InChIKeyGWBFNMQTNNWJEC-UHFFFAOYSA-N
MW274.18 g/mol
LogP2.44
Rot. Bonds3

About (3,3,3-trifluoro-2,2-dimethylpropyl) trifluoromethanesulfonate

(3,3,3-trifluoro-2,2-dimethylpropyl) trifluoromethanesulfonate (PubChem CID 137373877) has the molecular formula C6H8F6O3S and a molecular weight of 274.18 g/mol. Its IUPAC name is (3,3,3-trifluoro-2,2-dimethylpropyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,3,3-trifluoro-2,2-dimethylpropyl) trifluoromethanesulfonate
PubChem CID137373877
Molecular FormulaC6H8F6O3S
Molecular Weight274.18 g/mol
Exact Mass274.01
IUPAC Name(3,3,3-trifluoro-2,2-dimethylpropyl) trifluoromethanesulfonate
SMILESCC(C)(COS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H8F6O3S/c1-4(2,5(7,8)9)3-15-16(13,14)6(10,11)12/h3H2,1-2H3
InChIKeyGWBFNMQTNNWJEC-UHFFFAOYSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3,3-trifluoro-2,2-dimethylpropyl) trifluoromethanesulfonate?
The IUPAC name of (3,3,3-trifluoro-2,2-dimethylpropyl) trifluoromethanesulfonate (CID 137373877) is (3,3,3-trifluoro-2,2-dimethylpropyl) trifluoromethanesulfonate.
What is the SMILES notation for (3,3,3-trifluoro-2,2-dimethylpropyl) trifluoromethanesulfonate?
The canonical SMILES for (3,3,3-trifluoro-2,2-dimethylpropyl) trifluoromethanesulfonate is CC(C)(COS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3,3,3-trifluoro-2,2-dimethylpropyl) trifluoromethanesulfonate?
The InChIKey is GWBFNMQTNNWJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F6O3S/c1-4(2,5(7,8)9)3-15-16(13,14)6(10,11)12/h3H2,1-2H3.
What are the key properties of (3,3,3-trifluoro-2,2-dimethylpropyl) trifluoromethanesulfonate?
(3,3,3-trifluoro-2,2-dimethylpropyl) trifluoromethanesulfonate has a molecular weight of 274.18 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,3-trifluoro-2,2-dimethylpropyl) trifluoromethanesulfonate is sourced from PubChem (CID 137373877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).