pentoxy trifluoromethanesulfonate

C6H11F3O4S — CID 87191423

IUPACpentoxy trifluoromethanesulfonate
SMILESCCCCCOOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O4S/c1-2-3-4-5-12-13-14(10,11)6(7,8)9/h2-5H2,1H3
InChIKeyCUBXXUJJIVBKJI-UHFFFAOYSA-N
MW236.21 g/mol
LogP1.97
Rot. Bonds6

About pentoxy trifluoromethanesulfonate

pentoxy trifluoromethanesulfonate (PubChem CID 87191423) has the molecular formula C6H11F3O4S and a molecular weight of 236.21 g/mol. Its IUPAC name is pentoxy trifluoromethanesulfonate.

Molecular Properties

Compound Namepentoxy trifluoromethanesulfonate
PubChem CID87191423
Molecular FormulaC6H11F3O4S
Molecular Weight236.21 g/mol
Exact Mass236.03
IUPAC Namepentoxy trifluoromethanesulfonate
SMILESCCCCCOOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O4S/c1-2-3-4-5-12-13-14(10,11)6(7,8)9/h2-5H2,1H3
InChIKeyCUBXXUJJIVBKJI-UHFFFAOYSA-N
XLogP1.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentoxy trifluoromethanesulfonate?
The IUPAC name of pentoxy trifluoromethanesulfonate (CID 87191423) is pentoxy trifluoromethanesulfonate.
What is the SMILES notation for pentoxy trifluoromethanesulfonate?
The canonical SMILES for pentoxy trifluoromethanesulfonate is CCCCCOOS(=O)(=O)C(F)(F)F.
What is the InChIKey of pentoxy trifluoromethanesulfonate?
The InChIKey is CUBXXUJJIVBKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O4S/c1-2-3-4-5-12-13-14(10,11)6(7,8)9/h2-5H2,1H3.
What are the key properties of pentoxy trifluoromethanesulfonate?
pentoxy trifluoromethanesulfonate has a molecular weight of 236.21 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentoxy trifluoromethanesulfonate is sourced from PubChem (CID 87191423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).