[5-(iodomethyl)-2-pyridinyl] trifluoromethanesulfonate

C7H5F3INO3S — CID 89324925

IUPAC[5-(iodomethyl)-2-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(CI)cn1)C(F)(F)F
InChIInChI=1S/C7H5F3INO3S/c8-7(9,10)16(13,14)15-6-2-1-5(3-11)4-12-6/h1-2,4H,3H2
InChIKeyOLRUVTRPXJAYIL-UHFFFAOYSA-N
MW367.09 g/mol
LogP2.24
Rot. Bonds3

About [5-(iodomethyl)-2-pyridinyl] trifluoromethanesulfonate

[5-(iodomethyl)-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 89324925) has the molecular formula C7H5F3INO3S and a molecular weight of 367.09 g/mol. Its IUPAC name is [5-(iodomethyl)-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(iodomethyl)-2-pyridinyl] trifluoromethanesulfonate
PubChem CID89324925
Molecular FormulaC7H5F3INO3S
Molecular Weight367.09 g/mol
Exact Mass366.90
IUPAC Name[5-(iodomethyl)-2-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(CI)cn1)C(F)(F)F
InChIInChI=1S/C7H5F3INO3S/c8-7(9,10)16(13,14)15-6-2-1-5(3-11)4-12-6/h1-2,4H,3H2
InChIKeyOLRUVTRPXJAYIL-UHFFFAOYSA-N
XLogP2.24
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.09
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 [5-(iodomethyl)-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [5-(iodomethyl)-2-pyridinyl] trifluoromethanesulfonate (CID 89324925) is [5-(iodomethyl)-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(iodomethyl)-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [5-(iodomethyl)-2-pyridinyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(CI)cn1)C(F)(F)F.
What is the InChIKey of [5-(iodomethyl)-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is OLRUVTRPXJAYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3INO3S/c8-7(9,10)16(13,14)15-6-2-1-5(3-11)4-12-6/h1-2,4H,3H2.
What are the key properties of [5-(iodomethyl)-2-pyridinyl] trifluoromethanesulfonate?
[5-(iodomethyl)-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 367.09 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(iodomethyl)-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 89324925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).