(2-methyl-1H-indol-4-yl) trifluoromethanesulfonate

C10H8F3NO3S — CID 11357936

IUPAC(2-methyl-1H-indol-4-yl) trifluoromethanesulfonate
SMILESCc1cc2c(OS(=O)(=O)C(F)(F)F)cccc2[nH]1
InChIInChI=1S/C10H8F3NO3S/c1-6-5-7-8(14-6)3-2-4-9(7)17-18(15,16)10(11,12)13/h2-5,14H,1H3
InChIKeyGFKBCYKNJODQMB-UHFFFAOYSA-N
MW279.24 g/mol
LogP2.70
Rot. Bonds2

About (2-methyl-1H-indol-4-yl) trifluoromethanesulfonate

(2-methyl-1H-indol-4-yl) trifluoromethanesulfonate (PubChem CID 11357936) has the molecular formula C10H8F3NO3S and a molecular weight of 279.24 g/mol. Its IUPAC name is (2-methyl-1H-indol-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methyl-1H-indol-4-yl) trifluoromethanesulfonate
PubChem CID11357936
Molecular FormulaC10H8F3NO3S
Molecular Weight279.24 g/mol
Exact Mass279.02
IUPAC Name(2-methyl-1H-indol-4-yl) trifluoromethanesulfonate
SMILESCc1cc2c(OS(=O)(=O)C(F)(F)F)cccc2[nH]1
InChIInChI=1S/C10H8F3NO3S/c1-6-5-7-8(14-6)3-2-4-9(7)17-18(15,16)10(11,12)13/h2-5,14H,1H3
InChIKeyGFKBCYKNJODQMB-UHFFFAOYSA-N
XLogP2.70
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 52.70
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 (2-methyl-1H-indol-4-yl) trifluoromethanesulfonate?
The IUPAC name of (2-methyl-1H-indol-4-yl) trifluoromethanesulfonate (CID 11357936) is (2-methyl-1H-indol-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methyl-1H-indol-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-methyl-1H-indol-4-yl) trifluoromethanesulfonate is Cc1cc2c(OS(=O)(=O)C(F)(F)F)cccc2[nH]1.
What is the InChIKey of (2-methyl-1H-indol-4-yl) trifluoromethanesulfonate?
The InChIKey is GFKBCYKNJODQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3S/c1-6-5-7-8(14-6)3-2-4-9(7)17-18(15,16)10(11,12)13/h2-5,14H,1H3.
What are the key properties of (2-methyl-1H-indol-4-yl) trifluoromethanesulfonate?
(2-methyl-1H-indol-4-yl) trifluoromethanesulfonate has a molecular weight of 279.24 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1H-indol-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11357936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).