(1,4,4-trifluorocyclohexyl)methyl trifluoromethanesulfonate

C8H10F6O3S — CID 90426091

IUPAC(1,4,4-trifluorocyclohexyl)methyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC1(F)CCC(F)(F)CC1)C(F)(F)F
InChIInChI=1S/C8H10F6O3S/c9-6(1-3-7(10,11)4-2-6)5-17-18(15,16)8(12,13)14/h1-5H2
InChIKeyHFXNKQFZQACVEC-UHFFFAOYSA-N
MW300.22 g/mol
LogP2.77
Rot. Bonds3

About (1,4,4-trifluorocyclohexyl)methyl trifluoromethanesulfonate

(1,4,4-trifluorocyclohexyl)methyl trifluoromethanesulfonate (PubChem CID 90426091) has the molecular formula C8H10F6O3S and a molecular weight of 300.22 g/mol. Its IUPAC name is (1,4,4-trifluorocyclohexyl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,4,4-trifluorocyclohexyl)methyl trifluoromethanesulfonate
PubChem CID90426091
Molecular FormulaC8H10F6O3S
Molecular Weight300.22 g/mol
Exact Mass300.03
IUPAC Name(1,4,4-trifluorocyclohexyl)methyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC1(F)CCC(F)(F)CC1)C(F)(F)F
InChIInChI=1S/C8H10F6O3S/c9-6(1-3-7(10,11)4-2-6)5-17-18(15,16)8(12,13)14/h1-5H2
InChIKeyHFXNKQFZQACVEC-UHFFFAOYSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 52.77
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 (1,4,4-trifluorocyclohexyl)methyl trifluoromethanesulfonate?
The IUPAC name of (1,4,4-trifluorocyclohexyl)methyl trifluoromethanesulfonate (CID 90426091) is (1,4,4-trifluorocyclohexyl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (1,4,4-trifluorocyclohexyl)methyl trifluoromethanesulfonate?
The canonical SMILES for (1,4,4-trifluorocyclohexyl)methyl trifluoromethanesulfonate is O=S(=O)(OCC1(F)CCC(F)(F)CC1)C(F)(F)F.
What is the InChIKey of (1,4,4-trifluorocyclohexyl)methyl trifluoromethanesulfonate?
The InChIKey is HFXNKQFZQACVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F6O3S/c9-6(1-3-7(10,11)4-2-6)5-17-18(15,16)8(12,13)14/h1-5H2.
What are the key properties of (1,4,4-trifluorocyclohexyl)methyl trifluoromethanesulfonate?
(1,4,4-trifluorocyclohexyl)methyl trifluoromethanesulfonate has a molecular weight of 300.22 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4,4-trifluorocyclohexyl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 90426091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).