1H-inden-2-yl trifluoromethanesulfonate

C10H7F3O3S — CID 15491810

IUPAC1H-inden-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=Cc2ccccc2C1)C(F)(F)F
InChIInChI=1S/C10H7F3O3S/c11-10(12,13)17(14,15)16-9-5-7-3-1-2-4-8(7)6-9/h1-5H,6H2
InChIKeyTXQGSELCNMYQSJ-UHFFFAOYSA-N
MW264.22 g/mol
LogP2.45
Rot. Bonds2

About 1H-inden-2-yl trifluoromethanesulfonate

1H-inden-2-yl trifluoromethanesulfonate (PubChem CID 15491810) has the molecular formula C10H7F3O3S and a molecular weight of 264.22 g/mol. Its IUPAC name is 1H-inden-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1H-inden-2-yl trifluoromethanesulfonate
PubChem CID15491810
Molecular FormulaC10H7F3O3S
Molecular Weight264.22 g/mol
Exact Mass264.01
IUPAC Name1H-inden-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=Cc2ccccc2C1)C(F)(F)F
InChIInChI=1S/C10H7F3O3S/c11-10(12,13)17(14,15)16-9-5-7-3-1-2-4-8(7)6-9/h1-5H,6H2
InChIKeyTXQGSELCNMYQSJ-UHFFFAOYSA-N
XLogP2.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 52.45
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 1H-inden-2-yl trifluoromethanesulfonate?
The IUPAC name of 1H-inden-2-yl trifluoromethanesulfonate (CID 15491810) is 1H-inden-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 1H-inden-2-yl trifluoromethanesulfonate?
The canonical SMILES for 1H-inden-2-yl trifluoromethanesulfonate is O=S(=O)(OC1=Cc2ccccc2C1)C(F)(F)F.
What is the InChIKey of 1H-inden-2-yl trifluoromethanesulfonate?
The InChIKey is TXQGSELCNMYQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O3S/c11-10(12,13)17(14,15)16-9-5-7-3-1-2-4-8(7)6-9/h1-5H,6H2.
What are the key properties of 1H-inden-2-yl trifluoromethanesulfonate?
1H-inden-2-yl trifluoromethanesulfonate has a molecular weight of 264.22 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-inden-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 15491810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).