[2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl] trifluoromethanesulfonate

C13H10F6O4S — CID 174600169

IUPAC[2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl] trifluoromethanesulfonate
SMILESCC1(C)C=C(C(F)(F)F)c2ccc(OS(=O)(=O)C(F)(F)F)cc2O1
InChIInChI=1S/C13H10F6O4S/c1-11(2)6-9(12(14,15)16)8-4-3-7(5-10(8)22-11)23-24(20,21)13(17,18)19/h3-6H,1-2H3
InChIKeyFOIPAIBRXXXOAO-UHFFFAOYSA-N
MW376.27 g/mol
LogP4.03
Rot. Bonds2

About [2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl] trifluoromethanesulfonate

[2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl] trifluoromethanesulfonate (PubChem CID 174600169) has the molecular formula C13H10F6O4S and a molecular weight of 376.27 g/mol. Its IUPAC name is [2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl] trifluoromethanesulfonate
PubChem CID174600169
Molecular FormulaC13H10F6O4S
Molecular Weight376.27 g/mol
Exact Mass376.02
IUPAC Name[2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl] trifluoromethanesulfonate
SMILESCC1(C)C=C(C(F)(F)F)c2ccc(OS(=O)(=O)C(F)(F)F)cc2O1
InChIInChI=1S/C13H10F6O4S/c1-11(2)6-9(12(14,15)16)8-4-3-7(5-10(8)22-11)23-24(20,21)13(17,18)19/h3-6H,1-2H3
InChIKeyFOIPAIBRXXXOAO-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 54.03
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-dimethyl-4-(trifluoromethyl)chromen-7-yl] trifluoromethanesulfonate?
The IUPAC name of [2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl] trifluoromethanesulfonate (CID 174600169) is [2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl] trifluoromethanesulfonate is CC1(C)C=C(C(F)(F)F)c2ccc(OS(=O)(=O)C(F)(F)F)cc2O1.
What is the InChIKey of [2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl] trifluoromethanesulfonate?
The InChIKey is FOIPAIBRXXXOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6O4S/c1-11(2)6-9(12(14,15)16)8-4-3-7(5-10(8)22-11)23-24(20,21)13(17,18)19/h3-6H,1-2H3.
What are the key properties of [2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl] trifluoromethanesulfonate?
[2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl] trifluoromethanesulfonate has a molecular weight of 376.27 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 174600169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).