(2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate

C7H11F5O3S — CID 139022830

IUPAC(2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate
SMILESCC(C)(F)C(C)(F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F5O3S/c1-5(2,8)6(3,9)4-15-16(13,14)7(10,11)12/h4H2,1-3H3
InChIKeyCAFUNDPONPMYSK-UHFFFAOYSA-N
MW270.22 g/mol
LogP2.33
Rot. Bonds4

About (2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate

(2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate (PubChem CID 139022830) has the molecular formula C7H11F5O3S and a molecular weight of 270.22 g/mol. Its IUPAC name is (2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate
PubChem CID139022830
Molecular FormulaC7H11F5O3S
Molecular Weight270.22 g/mol
Exact Mass270.03
IUPAC Name(2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate
SMILESCC(C)(F)C(C)(F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F5O3S/c1-5(2,8)6(3,9)4-15-16(13,14)7(10,11)12/h4H2,1-3H3
InChIKeyCAFUNDPONPMYSK-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 52.33
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 (2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate?
The IUPAC name of (2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate (CID 139022830) is (2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate.
What is the SMILES notation for (2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate?
The canonical SMILES for (2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate is CC(C)(F)C(C)(F)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate?
The InChIKey is CAFUNDPONPMYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F5O3S/c1-5(2,8)6(3,9)4-15-16(13,14)7(10,11)12/h4H2,1-3H3.
What are the key properties of (2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate?
(2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate has a molecular weight of 270.22 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate is sourced from PubChem (CID 139022830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).