(3-fluorocyclohexyl) trifluoromethanesulfonate

C7H10F4O3S — CID 87154424

IUPAC(3-fluorocyclohexyl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCCC(F)C1)C(F)(F)F
InChIInChI=1S/C7H10F4O3S/c8-5-2-1-3-6(4-5)14-15(12,13)7(9,10)11/h5-6H,1-4H2
InChIKeyYBLSHMGGDWSVSM-UHFFFAOYSA-N
MW250.21 g/mol
LogP2.13
Rot. Bonds2

About (3-fluorocyclohexyl) trifluoromethanesulfonate

(3-fluorocyclohexyl) trifluoromethanesulfonate (PubChem CID 87154424) has the molecular formula C7H10F4O3S and a molecular weight of 250.21 g/mol. Its IUPAC name is (3-fluorocyclohexyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-fluorocyclohexyl) trifluoromethanesulfonate
PubChem CID87154424
Molecular FormulaC7H10F4O3S
Molecular Weight250.21 g/mol
Exact Mass250.03
IUPAC Name(3-fluorocyclohexyl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCCC(F)C1)C(F)(F)F
InChIInChI=1S/C7H10F4O3S/c8-5-2-1-3-6(4-5)14-15(12,13)7(9,10)11/h5-6H,1-4H2
InChIKeyYBLSHMGGDWSVSM-UHFFFAOYSA-N
XLogP2.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 52.13
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-fluorocyclohexyl) trifluoromethanesulfonate?
The IUPAC name of (3-fluorocyclohexyl) trifluoromethanesulfonate (CID 87154424) is (3-fluorocyclohexyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-fluorocyclohexyl) trifluoromethanesulfonate?
The canonical SMILES for (3-fluorocyclohexyl) trifluoromethanesulfonate is O=S(=O)(OC1CCCC(F)C1)C(F)(F)F.
What is the InChIKey of (3-fluorocyclohexyl) trifluoromethanesulfonate?
The InChIKey is YBLSHMGGDWSVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F4O3S/c8-5-2-1-3-6(4-5)14-15(12,13)7(9,10)11/h5-6H,1-4H2.
What are the key properties of (3-fluorocyclohexyl) trifluoromethanesulfonate?
(3-fluorocyclohexyl) trifluoromethanesulfonate has a molecular weight of 250.21 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorocyclohexyl) trifluoromethanesulfonate is sourced from PubChem (CID 87154424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).