[1]benzothiolo[3,2-b]pyridin-6-yl trifluoromethanesulfonate

C12H6F3NO3S2 — CID 122693108

IUPAC[1]benzothiolo[3,2-b]pyridin-6-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2c1sc1cccnc12)C(F)(F)F
InChIInChI=1S/C12H6F3NO3S2/c13-12(14,15)21(17,18)19-8-4-1-3-7-10-9(20-11(7)8)5-2-6-16-10/h1-6H
InChIKeyBVPPMZLPFFSPEH-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.68
Rot. Bonds2

About [1]benzothiolo[3,2-b]pyridin-6-yl trifluoromethanesulfonate

[1]benzothiolo[3,2-b]pyridin-6-yl trifluoromethanesulfonate (PubChem CID 122693108) has the molecular formula C12H6F3NO3S2 and a molecular weight of 333.31 g/mol. Its IUPAC name is [1]benzothiolo[3,2-b]pyridin-6-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name[1]benzothiolo[3,2-b]pyridin-6-yl trifluoromethanesulfonate
PubChem CID122693108
Molecular FormulaC12H6F3NO3S2
Molecular Weight333.31 g/mol
Exact Mass332.97
IUPAC Name[1]benzothiolo[3,2-b]pyridin-6-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2c1sc1cccnc12)C(F)(F)F
InChIInChI=1S/C12H6F3NO3S2/c13-12(14,15)21(17,18)19-8-4-1-3-7-10-9(20-11(7)8)5-2-6-16-10/h1-6H
InChIKeyBVPPMZLPFFSPEH-UHFFFAOYSA-N
XLogP3.68
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [1]benzothiolo[3,2-b]pyridin-6-yl trifluoromethanesulfonate?
The IUPAC name of [1]benzothiolo[3,2-b]pyridin-6-yl trifluoromethanesulfonate (CID 122693108) is [1]benzothiolo[3,2-b]pyridin-6-yl trifluoromethanesulfonate.
What is the SMILES notation for [1]benzothiolo[3,2-b]pyridin-6-yl trifluoromethanesulfonate?
The canonical SMILES for [1]benzothiolo[3,2-b]pyridin-6-yl trifluoromethanesulfonate is O=S(=O)(Oc1cccc2c1sc1cccnc12)C(F)(F)F.
What is the InChIKey of [1]benzothiolo[3,2-b]pyridin-6-yl trifluoromethanesulfonate?
The InChIKey is BVPPMZLPFFSPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3NO3S2/c13-12(14,15)21(17,18)19-8-4-1-3-7-10-9(20-11(7)8)5-2-6-16-10/h1-6H.
What are the key properties of [1]benzothiolo[3,2-b]pyridin-6-yl trifluoromethanesulfonate?
[1]benzothiolo[3,2-b]pyridin-6-yl trifluoromethanesulfonate has a molecular weight of 333.31 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1]benzothiolo[3,2-b]pyridin-6-yl trifluoromethanesulfonate is sourced from PubChem (CID 122693108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).