2-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonate

C11H9F3N2O4S — CID 154673830

IUPAC2-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonate
SMILESO=S(=O)([O-])CC[n+]1ccc(-c2nc(C(F)(F)F)co2)cc1
InChIInChI=1S/C11H9F3N2O4S/c12-11(13,14)9-7-20-10(15-9)8-1-3-16(4-2-8)5-6-21(17,18)19/h1-4,7H,5-6H2
InChIKeyBLUVWGOGABAHNV-UHFFFAOYSA-N
MW322.26 g/mol
LogP1.19
Rot. Bonds4

About 2-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonate

2-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonate (PubChem CID 154673830) has the molecular formula C11H9F3N2O4S and a molecular weight of 322.26 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonate
PubChem CID154673830
Molecular FormulaC11H9F3N2O4S
Molecular Weight322.26 g/mol
Exact Mass322.02
IUPAC Name2-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonate
SMILESO=S(=O)([O-])CC[n+]1ccc(-c2nc(C(F)(F)F)co2)cc1
InChIInChI=1S/C11H9F3N2O4S/c12-11(13,14)9-7-20-10(15-9)8-1-3-16(4-2-8)5-6-21(17,18)19/h1-4,7H,5-6H2
InChIKeyBLUVWGOGABAHNV-UHFFFAOYSA-N
XLogP1.19
TPSA87.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate
CID 10457164
4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butane-1-sulfonate;3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanoate
CID 159609115
3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propane-1-sulfonate
CID 139555484
[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl methanesulfonate
CID 22064284
4-[[3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]methyl]morpholine
CID 154773388
1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)
CID 141175726
4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate
CID 146220302
2-(4-fluorophenyl)-4-(2-methylsulfonylethylsulfonylmethyl)-1,3-oxazole
CID 47563050
3-(4-phenylselanylpyridin-1-ium-1-yl)propane-1-sulfonate
CID 177492621
methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium
CID 71429108
2-(4-fluorophenyl)-4-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-oxazole
CID 86923014
2-(4-fluorophenyl)-4-(2-isocyanopropan-2-yl)-1,3-oxazole
CID 123356610

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonate?
The IUPAC name of 2-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonate (CID 154673830) is 2-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonate is O=S(=O)([O-])CC[n+]1ccc(-c2nc(C(F)(F)F)co2)cc1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonate?
The InChIKey is BLUVWGOGABAHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O4S/c12-11(13,14)9-7-20-10(15-9)8-1-3-16(4-2-8)5-6-21(17,18)19/h1-4,7H,5-6H2.
What are the key properties of 2-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonate?
2-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonate has a molecular weight of 322.26 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 154673830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).