[3-(2-hydroxybut-3-yn-2-yl)-1,2-oxazol-5-yl]methyl 4-methylbenzenesulfonate

C15H15NO5S — CID 86669584

IUPAC[3-(2-hydroxybut-3-yn-2-yl)-1,2-oxazol-5-yl]methyl 4-methylbenzenesulfonate
SMILESC#CC(C)(O)c1cc(COS(=O)(=O)c2ccc(C)cc2)on1
InChIInChI=1S/C15H15NO5S/c1-4-15(3,17)14-9-12(21-16-14)10-20-22(18,19)13-7-5-11(2)6-8-13/h1,5-9,17H,10H2,2-3H3
InChIKeyIYXILYVCUFFYHR-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.73
Rot. Bonds5

About [3-(2-hydroxybut-3-yn-2-yl)-1,2-oxazol-5-yl]methyl 4-methylbenzenesulfonate

[3-(2-hydroxybut-3-yn-2-yl)-1,2-oxazol-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86669584) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is [3-(2-hydroxybut-3-yn-2-yl)-1,2-oxazol-5-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(2-hydroxybut-3-yn-2-yl)-1,2-oxazol-5-yl]methyl 4-methylbenzenesulfonate
PubChem CID86669584
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name[3-(2-hydroxybut-3-yn-2-yl)-1,2-oxazol-5-yl]methyl 4-methylbenzenesulfonate
SMILESC#CC(C)(O)c1cc(COS(=O)(=O)c2ccc(C)cc2)on1
InChIInChI=1S/C15H15NO5S/c1-4-15(3,17)14-9-12(21-16-14)10-20-22(18,19)13-7-5-11(2)6-8-13/h1,5-9,17H,10H2,2-3H3
InChIKeyIYXILYVCUFFYHR-UHFFFAOYSA-N
XLogP1.73
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 88550534
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87769781
potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate
CID 23699072
(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
(3-chloro-2-oxopropyl) 4-methylbenzenesulfonate
CID 15642852
(5-methyl-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate
CID 170902191
[3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 91257186
[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
CID 169435361
[2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate
CID 87995700

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxybut-3-yn-2-yl)-1,2-oxazol-5-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [3-(2-hydroxybut-3-yn-2-yl)-1,2-oxazol-5-yl]methyl 4-methylbenzenesulfonate (CID 86669584) is [3-(2-hydroxybut-3-yn-2-yl)-1,2-oxazol-5-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(2-hydroxybut-3-yn-2-yl)-1,2-oxazol-5-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [3-(2-hydroxybut-3-yn-2-yl)-1,2-oxazol-5-yl]methyl 4-methylbenzenesulfonate is C#CC(C)(O)c1cc(COS(=O)(=O)c2ccc(C)cc2)on1.
What is the InChIKey of [3-(2-hydroxybut-3-yn-2-yl)-1,2-oxazol-5-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is IYXILYVCUFFYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-4-15(3,17)14-9-12(21-16-14)10-20-22(18,19)13-7-5-11(2)6-8-13/h1,5-9,17H,10H2,2-3H3.
What are the key properties of [3-(2-hydroxybut-3-yn-2-yl)-1,2-oxazol-5-yl]methyl 4-methylbenzenesulfonate?
[3-(2-hydroxybut-3-yn-2-yl)-1,2-oxazol-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 321.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxybut-3-yn-2-yl)-1,2-oxazol-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86669584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).