(2,2,6-trimethylchromen-4-yl) trifluoromethanesulfonate

C13H13F3O4S — CID 101273068

IUPAC(2,2,6-trimethylchromen-4-yl) trifluoromethanesulfonate
SMILESCc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CC(C)(C)O2
InChIInChI=1S/C13H13F3O4S/c1-8-4-5-10-9(6-8)11(7-12(2,3)19-10)20-21(17,18)13(14,15)16/h4-7H,1-3H3
InChIKeyQNIBJIDHZAXPIR-UHFFFAOYSA-N
MW322.30 g/mol
LogP3.37
Rot. Bonds2

About (2,2,6-trimethylchromen-4-yl) trifluoromethanesulfonate

(2,2,6-trimethylchromen-4-yl) trifluoromethanesulfonate (PubChem CID 101273068) has the molecular formula C13H13F3O4S and a molecular weight of 322.30 g/mol. Its IUPAC name is (2,2,6-trimethylchromen-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,2,6-trimethylchromen-4-yl) trifluoromethanesulfonate
PubChem CID101273068
Molecular FormulaC13H13F3O4S
Molecular Weight322.30 g/mol
Exact Mass322.05
IUPAC Name(2,2,6-trimethylchromen-4-yl) trifluoromethanesulfonate
SMILESCc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CC(C)(C)O2
InChIInChI=1S/C13H13F3O4S/c1-8-4-5-10-9(6-8)11(7-12(2,3)19-10)20-21(17,18)13(14,15)16/h4-7H,1-3H3
InChIKeyQNIBJIDHZAXPIR-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2,2,6-trimethylchromen-4-yl) trifluoromethanesulfonate?
The IUPAC name of (2,2,6-trimethylchromen-4-yl) trifluoromethanesulfonate (CID 101273068) is (2,2,6-trimethylchromen-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,2,6-trimethylchromen-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,2,6-trimethylchromen-4-yl) trifluoromethanesulfonate is Cc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CC(C)(C)O2.
What is the InChIKey of (2,2,6-trimethylchromen-4-yl) trifluoromethanesulfonate?
The InChIKey is QNIBJIDHZAXPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O4S/c1-8-4-5-10-9(6-8)11(7-12(2,3)19-10)20-21(17,18)13(14,15)16/h4-7H,1-3H3.
What are the key properties of (2,2,6-trimethylchromen-4-yl) trifluoromethanesulfonate?
(2,2,6-trimethylchromen-4-yl) trifluoromethanesulfonate has a molecular weight of 322.30 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6-trimethylchromen-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 101273068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).