[2-(2-methylphenyl)-4-[(4-methylphenyl)sulfonyloxymethyl]-5H-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate

C26H27NO7S2 — CID 88920546

IUPAC[2-(2-methylphenyl)-4-[(4-methylphenyl)sulfonyloxymethyl]-5H-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(COS(=O)(=O)c3ccc(C)cc3)COC(c3ccccc3C)=N2)cc1
InChIInChI=1S/C26H27NO7S2/c1-19-8-12-22(13-9-19)35(28,29)33-17-26(16-32-25(27-26)24-7-5-4-6-21(24)3)18-34-36(30,31)23-14-10-20(2)11-15-23/h4-15H,16-18H2,1-3H3
InChIKeyHQBSAHCLXQNNKL-UHFFFAOYSA-N
MW529.64 g/mol
LogP3.94
Rot. Bonds9

About [2-(2-methylphenyl)-4-[(4-methylphenyl)sulfonyloxymethyl]-5H-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate

[2-(2-methylphenyl)-4-[(4-methylphenyl)sulfonyloxymethyl]-5H-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 88920546) has the molecular formula C26H27NO7S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is [2-(2-methylphenyl)-4-[(4-methylphenyl)sulfonyloxymethyl]-5H-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(2-methylphenyl)-4-[(4-methylphenyl)sulfonyloxymethyl]-5H-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID88920546
Molecular FormulaC26H27NO7S2
Molecular Weight529.64 g/mol
Exact Mass529.12
IUPAC Name[2-(2-methylphenyl)-4-[(4-methylphenyl)sulfonyloxymethyl]-5H-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(COS(=O)(=O)c3ccc(C)cc3)COC(c3ccccc3C)=N2)cc1
InChIInChI=1S/C26H27NO7S2/c1-19-8-12-22(13-9-19)35(28,29)33-17-26(16-32-25(27-26)24-7-5-4-6-21(24)3)18-34-36(30,31)23-14-10-20(2)11-15-23/h4-15H,16-18H2,1-3H3
InChIKeyHQBSAHCLXQNNKL-UHFFFAOYSA-N
XLogP3.94
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(2-methylphenyl)-4-[(4-methylphenyl)sulfonyloxymethyl]-5H-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 14936071
dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 159152785
(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 87855756
(1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate
CID 86771885
[(3R)-5-hydroxy-3-methyl-2H-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 87756569
2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate
CID 14822828
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylphenyl)-4-[(4-methylphenyl)sulfonyloxymethyl]-5H-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [2-(2-methylphenyl)-4-[(4-methylphenyl)sulfonyloxymethyl]-5H-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate (CID 88920546) is [2-(2-methylphenyl)-4-[(4-methylphenyl)sulfonyloxymethyl]-5H-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(2-methylphenyl)-4-[(4-methylphenyl)sulfonyloxymethyl]-5H-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [2-(2-methylphenyl)-4-[(4-methylphenyl)sulfonyloxymethyl]-5H-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(COS(=O)(=O)c3ccc(C)cc3)COC(c3ccccc3C)=N2)cc1.
What is the InChIKey of [2-(2-methylphenyl)-4-[(4-methylphenyl)sulfonyloxymethyl]-5H-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is HQBSAHCLXQNNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO7S2/c1-19-8-12-22(13-9-19)35(28,29)33-17-26(16-32-25(27-26)24-7-5-4-6-21(24)3)18-34-36(30,31)23-14-10-20(2)11-15-23/h4-15H,16-18H2,1-3H3.
What are the key properties of [2-(2-methylphenyl)-4-[(4-methylphenyl)sulfonyloxymethyl]-5H-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate?
[2-(2-methylphenyl)-4-[(4-methylphenyl)sulfonyloxymethyl]-5H-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 529.64 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylphenyl)-4-[(4-methylphenyl)sulfonyloxymethyl]-5H-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 88920546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).