1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate

C4HF9O3S — CID 2775011

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4HF9O3S/c5-2(6,7)1(3(8,9)10)16-17(14,15)4(11,12)13/h1H
InChIKeyNRHQWNHARTXNOE-UHFFFAOYSA-N
MW300.10 g/mol
LogP2.35
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate

1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate (PubChem CID 2775011) has the molecular formula C4HF9O3S and a molecular weight of 300.10 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate
PubChem CID2775011
Molecular FormulaC4HF9O3S
Molecular Weight300.10 g/mol
Exact Mass299.95
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4HF9O3S/c5-2(6,7)1(3(8,9)10)16-17(14,15)4(11,12)13/h1H
InChIKeyNRHQWNHARTXNOE-UHFFFAOYSA-N
XLogP2.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.10
LogP ≤ 52.35
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 1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate (CID 2775011) is 1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate is O=S(=O)(OC(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate?
The InChIKey is NRHQWNHARTXNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9O3S/c5-2(6,7)1(3(8,9)10)16-17(14,15)4(11,12)13/h1H.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate?
1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate has a molecular weight of 300.10 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 2775011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).