2-ethyl-4,5-dihydro-1,3-oxazol-3-ium;4-methylbenzenesulfonate

C12H17NO4S — CID 23218724

IUPAC2-ethyl-4,5-dihydro-1,3-oxazol-3-ium;4-methylbenzenesulfonate
SMILESCCC1=[NH+]CCO1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C5H9NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-5-6-3-4-7-5/h2-5H,1H3,(H,8,9,10);2-4H2,1H3
InChIKeyORKBBPFJTYTSSC-UHFFFAOYSA-N
MW271.34 g/mol
LogP-0.20
Rot. Bonds2

About 2-ethyl-4,5-dihydro-1,3-oxazol-3-ium;4-methylbenzenesulfonate

2-ethyl-4,5-dihydro-1,3-oxazol-3-ium;4-methylbenzenesulfonate (PubChem CID 23218724) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-ethyl-4,5-dihydro-1,3-oxazol-3-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-ethyl-4,5-dihydro-1,3-oxazol-3-ium;4-methylbenzenesulfonate
PubChem CID23218724
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-ethyl-4,5-dihydro-1,3-oxazol-3-ium;4-methylbenzenesulfonate
SMILESCCC1=[NH+]CCO1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C5H9NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-5-6-3-4-7-5/h2-5H,1H3,(H,8,9,10);2-4H2,1H3
InChIKeyORKBBPFJTYTSSC-UHFFFAOYSA-N
XLogP-0.20
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Morpholine, 4-methylbenzenesulfonate (1:1)
CID 83691
N-(1-methoxypropan-2-yl)-4-methylbenzenesulfonamide
CID 3819693
(5)-(-)-3-Aminotetrahydrofuran-4-toulene-sulfonate
CID 14243167
2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole
CID 46837862
N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 3322931
Morpholin-4-ium 4-methylbenzene-1-sulfonate
CID 71432021
Oxazolinium tosylate
CID 121348473
4-Methylbenzene-1-sulfonic acid--(3R)-oxolan-3-amine (1/1)
CID 14243169
(s)-(-)-3-aminotetrahydrofuran p-toluenesulfonate salt
CID 21939354
2-Hydroxyethyl(dimethyl)azanium;4-methylbenzenesulfonate
CID 71439042
4-Ethylmorpholin-4-ium;4-methylbenzenesulfonate
CID 71439847
4,4-Dimethyl-1,3-oxazolidin-3-ium;4-methylbenzenesulfonate
CID 73556091

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,5-dihydro-1,3-oxazol-3-ium;4-methylbenzenesulfonate?
The IUPAC name of 2-ethyl-4,5-dihydro-1,3-oxazol-3-ium;4-methylbenzenesulfonate (CID 23218724) is 2-ethyl-4,5-dihydro-1,3-oxazol-3-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-ethyl-4,5-dihydro-1,3-oxazol-3-ium;4-methylbenzenesulfonate?
The canonical SMILES for 2-ethyl-4,5-dihydro-1,3-oxazol-3-ium;4-methylbenzenesulfonate is CCC1=[NH+]CCO1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-ethyl-4,5-dihydro-1,3-oxazol-3-ium;4-methylbenzenesulfonate?
The InChIKey is ORKBBPFJTYTSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C5H9NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-5-6-3-4-7-5/h2-5H,1H3,(H,8,9,10);2-4H2,1H3.
What are the key properties of 2-ethyl-4,5-dihydro-1,3-oxazol-3-ium;4-methylbenzenesulfonate?
2-ethyl-4,5-dihydro-1,3-oxazol-3-ium;4-methylbenzenesulfonate has a molecular weight of 271.34 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,5-dihydro-1,3-oxazol-3-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 23218724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).