(2,2,3,3,4,4-hexafluoro-5-methoxypentyl) trifluoromethanesulfonate

C7H7F9O4S — CID 15789469

IUPAC(2,2,3,3,4,4-hexafluoro-5-methoxypentyl) trifluoromethanesulfonate
SMILESCOCC(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H7F9O4S/c1-19-2-4(8,9)6(12,13)5(10,11)3-20-21(17,18)7(14,15)16/h2-3H2,1H3
InChIKeyBGXDWICOBNXNKG-UHFFFAOYSA-N
MW358.18 g/mol
LogP2.40
Rot. Bonds7

About (2,2,3,3,4,4-hexafluoro-5-methoxypentyl) trifluoromethanesulfonate

(2,2,3,3,4,4-hexafluoro-5-methoxypentyl) trifluoromethanesulfonate (PubChem CID 15789469) has the molecular formula C7H7F9O4S and a molecular weight of 358.18 g/mol. Its IUPAC name is (2,2,3,3,4,4-hexafluoro-5-methoxypentyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,2,3,3,4,4-hexafluoro-5-methoxypentyl) trifluoromethanesulfonate
PubChem CID15789469
Molecular FormulaC7H7F9O4S
Molecular Weight358.18 g/mol
Exact Mass357.99
IUPAC Name(2,2,3,3,4,4-hexafluoro-5-methoxypentyl) trifluoromethanesulfonate
SMILESCOCC(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H7F9O4S/c1-19-2-4(8,9)6(12,13)5(10,11)3-20-21(17,18)7(14,15)16/h2-3H2,1H3
InChIKeyBGXDWICOBNXNKG-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'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 (2,2,3,3,4,4-hexafluoro-5-methoxypentyl) trifluoromethanesulfonate?
The IUPAC name of (2,2,3,3,4,4-hexafluoro-5-methoxypentyl) trifluoromethanesulfonate (CID 15789469) is (2,2,3,3,4,4-hexafluoro-5-methoxypentyl) trifluoromethanesulfonate.
What is the SMILES notation for (2,2,3,3,4,4-hexafluoro-5-methoxypentyl) trifluoromethanesulfonate?
The canonical SMILES for (2,2,3,3,4,4-hexafluoro-5-methoxypentyl) trifluoromethanesulfonate is COCC(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2,2,3,3,4,4-hexafluoro-5-methoxypentyl) trifluoromethanesulfonate?
The InChIKey is BGXDWICOBNXNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F9O4S/c1-19-2-4(8,9)6(12,13)5(10,11)3-20-21(17,18)7(14,15)16/h2-3H2,1H3.
What are the key properties of (2,2,3,3,4,4-hexafluoro-5-methoxypentyl) trifluoromethanesulfonate?
(2,2,3,3,4,4-hexafluoro-5-methoxypentyl) trifluoromethanesulfonate has a molecular weight of 358.18 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,3,4,4-hexafluoro-5-methoxypentyl) trifluoromethanesulfonate is sourced from PubChem (CID 15789469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).