(6-tert-butylsulfonylimidazo[1,2-a]pyridin-7-yl) trifluoromethanesulfonate

C12H13F3N2O5S2 — CID 172632230

IUPAC(6-tert-butylsulfonylimidazo[1,2-a]pyridin-7-yl) trifluoromethanesulfonate
SMILESCC(C)(C)S(=O)(=O)c1cn2ccnc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H13F3N2O5S2/c1-11(2,3)23(18,19)9-7-17-5-4-16-10(17)6-8(9)22-24(20,21)12(13,14)15/h4-7H,1-3H3
InChIKeyRGLJLOHNNXEXCZ-UHFFFAOYSA-N
MW386.37 g/mol
LogP2.13
Rot. Bonds3

About (6-tert-butylsulfonylimidazo[1,2-a]pyridin-7-yl) trifluoromethanesulfonate

(6-tert-butylsulfonylimidazo[1,2-a]pyridin-7-yl) trifluoromethanesulfonate (PubChem CID 172632230) has the molecular formula C12H13F3N2O5S2 and a molecular weight of 386.37 g/mol. Its IUPAC name is (6-tert-butylsulfonylimidazo[1,2-a]pyridin-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-tert-butylsulfonylimidazo[1,2-a]pyridin-7-yl) trifluoromethanesulfonate
PubChem CID172632230
Molecular FormulaC12H13F3N2O5S2
Molecular Weight386.37 g/mol
Exact Mass386.02
IUPAC Name(6-tert-butylsulfonylimidazo[1,2-a]pyridin-7-yl) trifluoromethanesulfonate
SMILESCC(C)(C)S(=O)(=O)c1cn2ccnc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H13F3N2O5S2/c1-11(2,3)23(18,19)9-7-17-5-4-16-10(17)6-8(9)22-24(20,21)12(13,14)15/h4-7H,1-3H3
InChIKeyRGLJLOHNNXEXCZ-UHFFFAOYSA-N
XLogP2.13
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

8-[(1-Chloropiperidin-4-yl)-difluoromethyl]sulfonylimidazo[1,2-a]pyridine
CID 122430352
2,3-Dimethyl-7-(trifluoromethylsulfonyl)imidazo[1,2-a]pyridine
CID 170213646
6-Tert-butylsulfonyl-7-(difluoromethoxy)imidazo[1,2-a]pyridine
CID 170434762
6-(1-Fluoro-2-methylpropan-2-yl)sulfanyl-7-methoxyimidazo[1,2-a]pyridine
CID 170434788
6-(1-Fluoro-2-methylpropan-2-yl)sulfonyl-7-methoxyimidazo[1,2-a]pyridine
CID 170434790
6-Tert-butylsulfonyl-7-(difluoromethoxy)-3-iodoimidazo[1,2-a]pyridine
CID 170434807
6-(1,1-Difluoro-2-methylpropan-2-yl)sulfonyl-7-methoxyimidazo[1,2-a]pyridine
CID 170434826
6-(1,1-Difluoro-2-methylpropan-2-yl)sulfanyl-7-methoxyimidazo[1,2-a]pyridine
CID 170434833
6-(1,1-Difluoro-2-methylpropan-2-yl)sulfonyl-3-iodo-7-methoxyimidazo[1,2-a]pyridine
CID 170434863
6-(1-Fluoro-2-methylpropan-2-yl)sulfonyl-3-iodo-7-methoxyimidazo[1,2-a]pyridine
CID 170434872
6-Tert-butylsulfanyl-7-(difluoromethoxy)imidazo[1,2-a]pyridine
CID 170434899
(E)-tert-butyl-[7-(difluoromethoxy)-3-iodoimidazo[1,2-a]pyridin-6-yl]-ethylidene-lambda4-sulfane
CID 170616332

Frequently Asked Questions

What is the IUPAC name of (6-tert-butylsulfonylimidazo[1,2-a]pyridin-7-yl) trifluoromethanesulfonate?
The IUPAC name of (6-tert-butylsulfonylimidazo[1,2-a]pyridin-7-yl) trifluoromethanesulfonate (CID 172632230) is (6-tert-butylsulfonylimidazo[1,2-a]pyridin-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-tert-butylsulfonylimidazo[1,2-a]pyridin-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-tert-butylsulfonylimidazo[1,2-a]pyridin-7-yl) trifluoromethanesulfonate is CC(C)(C)S(=O)(=O)c1cn2ccnc2cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (6-tert-butylsulfonylimidazo[1,2-a]pyridin-7-yl) trifluoromethanesulfonate?
The InChIKey is RGLJLOHNNXEXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O5S2/c1-11(2,3)23(18,19)9-7-17-5-4-16-10(17)6-8(9)22-24(20,21)12(13,14)15/h4-7H,1-3H3.
What are the key properties of (6-tert-butylsulfonylimidazo[1,2-a]pyridin-7-yl) trifluoromethanesulfonate?
(6-tert-butylsulfonylimidazo[1,2-a]pyridin-7-yl) trifluoromethanesulfonate has a molecular weight of 386.37 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-tert-butylsulfonylimidazo[1,2-a]pyridin-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 172632230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).