1H-indol-2-yl trifluoromethanesulfonate

C9H6F3NO3S — CID 11777610

IUPAC1H-indol-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccccc2[nH]1)C(F)(F)F
InChIInChI=1S/C9H6F3NO3S/c10-9(11,12)17(14,15)16-8-5-6-3-1-2-4-7(6)13-8/h1-5,13H
InChIKeyTZSXFURKKYAARQ-UHFFFAOYSA-N
MW265.21 g/mol
LogP2.40
Rot. Bonds2

About 1H-indol-2-yl trifluoromethanesulfonate

1H-indol-2-yl trifluoromethanesulfonate (PubChem CID 11777610) has the molecular formula C9H6F3NO3S and a molecular weight of 265.21 g/mol. Its IUPAC name is 1H-indol-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1H-indol-2-yl trifluoromethanesulfonate
PubChem CID11777610
Molecular FormulaC9H6F3NO3S
Molecular Weight265.21 g/mol
Exact Mass265.00
IUPAC Name1H-indol-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccccc2[nH]1)C(F)(F)F
InChIInChI=1S/C9H6F3NO3S/c10-9(11,12)17(14,15)16-8-5-6-3-1-2-4-7(6)13-8/h1-5,13H
InChIKeyTZSXFURKKYAARQ-UHFFFAOYSA-N
XLogP2.40
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 52.40
H-Bond Donors ≤ 51
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-indol-2-yl trifluoromethanesulfonate?
The IUPAC name of 1H-indol-2-yl trifluoromethanesulfonate (CID 11777610) is 1H-indol-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 1H-indol-2-yl trifluoromethanesulfonate?
The canonical SMILES for 1H-indol-2-yl trifluoromethanesulfonate is O=S(=O)(Oc1cc2ccccc2[nH]1)C(F)(F)F.
What is the InChIKey of 1H-indol-2-yl trifluoromethanesulfonate?
The InChIKey is TZSXFURKKYAARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO3S/c10-9(11,12)17(14,15)16-8-5-6-3-1-2-4-7(6)13-8/h1-5,13H.
What are the key properties of 1H-indol-2-yl trifluoromethanesulfonate?
1H-indol-2-yl trifluoromethanesulfonate has a molecular weight of 265.21 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 11777610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).