tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate

C20H32O6S — CID 166524623

IUPACtert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate
SMILESCc1ccc(S(=O)(=O)OCCCCCOC(C)(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H32O6S/c1-16-10-12-17(13-11-16)27(22,23)25-15-9-7-8-14-24-20(5,6)18(21)26-19(2,3)4/h10-13H,7-9,14-15H2,1-6H3
InChIKeyOACBLJGMIDXTJW-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.01
Rot. Bonds10

About tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate

tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate (PubChem CID 166524623) has the molecular formula C20H32O6S and a molecular weight of 400.54 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate
PubChem CID166524623
Molecular FormulaC20H32O6S
Molecular Weight400.54 g/mol
Exact Mass400.19
IUPAC Nametert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate
SMILESCc1ccc(S(=O)(=O)OCCCCCOC(C)(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H32O6S/c1-16-10-12-17(13-11-16)27(22,23)25-15-9-7-8-14-24-20(5,6)18(21)26-19(2,3)4/h10-13H,7-9,14-15H2,1-6H3
InChIKeyOACBLJGMIDXTJW-UHFFFAOYSA-N
XLogP4.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate
CID 66553913
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate
CID 166524692
tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
CID 126619968
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
oct-7-ynyl 4-methylbenzenesulfonate
CID 10779145
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 166148686

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate (CID 166524623) is tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate is Cc1ccc(S(=O)(=O)OCCCCCOC(C)(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate?
The InChIKey is OACBLJGMIDXTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O6S/c1-16-10-12-17(13-11-16)27(22,23)25-15-9-7-8-14-24-20(5,6)18(21)26-19(2,3)4/h10-13H,7-9,14-15H2,1-6H3.
What are the key properties of tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate?
tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate has a molecular weight of 400.54 g/mol, XLogP of 4.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate is sourced from PubChem (CID 166524623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).