3,4-dihydronaphthalen-1-yl trifluoromethanesulfonate

C11H9F3O3S — CID 10967830

IUPAC3,4-dihydronaphthalen-1-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCCc2ccccc21)C(F)(F)F
InChIInChI=1S/C11H9F3O3S/c12-11(13,14)18(15,16)17-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6-7H,3,5H2
InChIKeyVQPPJULGDKMUML-UHFFFAOYSA-N
MW278.25 g/mol
LogP2.84
Rot. Bonds2

About 3,4-dihydronaphthalen-1-yl trifluoromethanesulfonate

3,4-dihydronaphthalen-1-yl trifluoromethanesulfonate (PubChem CID 10967830) has the molecular formula C11H9F3O3S and a molecular weight of 278.25 g/mol. Its IUPAC name is 3,4-dihydronaphthalen-1-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name3,4-dihydronaphthalen-1-yl trifluoromethanesulfonate
PubChem CID10967830
Molecular FormulaC11H9F3O3S
Molecular Weight278.25 g/mol
Exact Mass278.02
IUPAC Name3,4-dihydronaphthalen-1-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCCc2ccccc21)C(F)(F)F
InChIInChI=1S/C11H9F3O3S/c12-11(13,14)18(15,16)17-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6-7H,3,5H2
InChIKeyVQPPJULGDKMUML-UHFFFAOYSA-N
XLogP2.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 52.84
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 3,4-dihydronaphthalen-1-yl trifluoromethanesulfonate?
The IUPAC name of 3,4-dihydronaphthalen-1-yl trifluoromethanesulfonate (CID 10967830) is 3,4-dihydronaphthalen-1-yl trifluoromethanesulfonate.
What is the SMILES notation for 3,4-dihydronaphthalen-1-yl trifluoromethanesulfonate?
The canonical SMILES for 3,4-dihydronaphthalen-1-yl trifluoromethanesulfonate is O=S(=O)(OC1=CCCc2ccccc21)C(F)(F)F.
What is the InChIKey of 3,4-dihydronaphthalen-1-yl trifluoromethanesulfonate?
The InChIKey is VQPPJULGDKMUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3S/c12-11(13,14)18(15,16)17-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6-7H,3,5H2.
What are the key properties of 3,4-dihydronaphthalen-1-yl trifluoromethanesulfonate?
3,4-dihydronaphthalen-1-yl trifluoromethanesulfonate has a molecular weight of 278.25 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydronaphthalen-1-yl trifluoromethanesulfonate is sourced from PubChem (CID 10967830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).