(6-ethynyl-3H-inden-1-yl) trifluoromethanesulfonate

C12H7F3O3S — CID 22888534

IUPAC(6-ethynyl-3H-inden-1-yl) trifluoromethanesulfonate
SMILESC#Cc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CC2
InChIInChI=1S/C12H7F3O3S/c1-2-8-3-4-9-5-6-11(10(9)7-8)18-19(16,17)12(13,14)15/h1,3-4,6-7H,5H2
InChIKeyWHFSUQKGTDTWOJ-UHFFFAOYSA-N
MW288.25 g/mol
LogP2.43
Rot. Bonds2

About (6-ethynyl-3H-inden-1-yl) trifluoromethanesulfonate

(6-ethynyl-3H-inden-1-yl) trifluoromethanesulfonate (PubChem CID 22888534) has the molecular formula C12H7F3O3S and a molecular weight of 288.25 g/mol. Its IUPAC name is (6-ethynyl-3H-inden-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-ethynyl-3H-inden-1-yl) trifluoromethanesulfonate
PubChem CID22888534
Molecular FormulaC12H7F3O3S
Molecular Weight288.25 g/mol
Exact Mass288.01
IUPAC Name(6-ethynyl-3H-inden-1-yl) trifluoromethanesulfonate
SMILESC#Cc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CC2
InChIInChI=1S/C12H7F3O3S/c1-2-8-3-4-9-5-6-11(10(9)7-8)18-19(16,17)12(13,14)15/h1,3-4,6-7H,5H2
InChIKeyWHFSUQKGTDTWOJ-UHFFFAOYSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 52.43
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-ethynyl-3H-inden-1-yl) trifluoromethanesulfonate?
The IUPAC name of (6-ethynyl-3H-inden-1-yl) trifluoromethanesulfonate (CID 22888534) is (6-ethynyl-3H-inden-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-ethynyl-3H-inden-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-ethynyl-3H-inden-1-yl) trifluoromethanesulfonate is C#Cc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CC2.
What is the InChIKey of (6-ethynyl-3H-inden-1-yl) trifluoromethanesulfonate?
The InChIKey is WHFSUQKGTDTWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3O3S/c1-2-8-3-4-9-5-6-11(10(9)7-8)18-19(16,17)12(13,14)15/h1,3-4,6-7H,5H2.
What are the key properties of (6-ethynyl-3H-inden-1-yl) trifluoromethanesulfonate?
(6-ethynyl-3H-inden-1-yl) trifluoromethanesulfonate has a molecular weight of 288.25 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethynyl-3H-inden-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 22888534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).