tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate

C13H18O5S — CID 11266149

IUPACtert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
SMILESCc1ccc(S(=O)(=O)OCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H18O5S/c1-10-5-7-11(8-6-10)19(15,16)17-9-12(14)18-13(2,3)4/h5-8H,9H2,1-4H3
InChIKeyMNEZBXTZLVGVNY-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.04
Rot. Bonds4

About tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate

tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate (PubChem CID 11266149) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate.

Molecular Properties

Compound Nametert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
PubChem CID11266149
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Nametert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
SMILESCc1ccc(S(=O)(=O)OCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H18O5S/c1-10-5-7-11(8-6-10)19(15,16)17-9-12(14)18-13(2,3)4/h5-8H,9H2,1-4H3
InChIKeyMNEZBXTZLVGVNY-UHFFFAOYSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
CID 126619968
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584
tert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate
CID 166525082
tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate
CID 166524692
trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 88550534
tert-butyl 2-[4-(3-azidopropoxy)phenyl]sulfonyloxyacetate
CID 155294567
(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate
CID 137375214
tert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate
CID 175321323
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
(3-chloro-2-oxopropyl) 4-methylbenzenesulfonate
CID 15642852
tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10718113
tert-butyl 2-[2-[2-[2-[(4-methylphenyl)-oxo-(oxomethylidene)-λ6-sulfanyl]oxyethoxy]ethoxy]ethoxy]acetate
CID 123207456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate?
The IUPAC name of tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate (CID 11266149) is tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate.
What is the SMILES notation for tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate?
The canonical SMILES for tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate is Cc1ccc(S(=O)(=O)OCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate?
The InChIKey is MNEZBXTZLVGVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-10-5-7-11(8-6-10)19(15,16)17-9-12(14)18-13(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate?
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate has a molecular weight of 286.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate is sourced from PubChem (CID 11266149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).