5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate

C11H11F3O3S — CID 11087165

IUPAC5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CCCC2)C(F)(F)F
InChIInChI=1S/C11H11F3O3S/c12-11(13,14)18(15,16)17-10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2
InChIKeyRMNASNQSPKXQEO-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.79
Rot. Bonds2

About 5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate

5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate (PubChem CID 11087165) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is 5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate
PubChem CID11087165
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Name5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CCCC2)C(F)(F)F
InChIInChI=1S/C11H11F3O3S/c12-11(13,14)18(15,16)17-10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2
InChIKeyRMNASNQSPKXQEO-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.79
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 5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate?
The IUPAC name of 5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate (CID 11087165) is 5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate?
The canonical SMILES for 5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)CCCC2)C(F)(F)F.
What is the InChIKey of 5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate?
The InChIKey is RMNASNQSPKXQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c12-11(13,14)18(15,16)17-10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2.
What are the key properties of 5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate?
5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate has a molecular weight of 280.27 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 11087165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).