tert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate

C20H30O6S — CID 166525082

IUPACtert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate
SMILESCc1ccc(S(=O)(=O)OCCC2(CCOCC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H30O6S/c1-16-5-7-17(8-6-16)27(22,23)25-14-12-20(9-10-20)11-13-24-15-18(21)26-19(2,3)4/h5-8H,9-15H2,1-4H3
InChIKeyQPNJJAUSXRBVFF-UHFFFAOYSA-N
MW398.52 g/mol
LogP3.62
Rot. Bonds10

About tert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate

tert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate (PubChem CID 166525082) has the molecular formula C20H30O6S and a molecular weight of 398.52 g/mol. Its IUPAC name is tert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate
PubChem CID166525082
Molecular FormulaC20H30O6S
Molecular Weight398.52 g/mol
Exact Mass398.18
IUPAC Nametert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate
SMILESCc1ccc(S(=O)(=O)OCCC2(CCOCC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H30O6S/c1-16-5-7-17(8-6-16)27(22,23)25-14-12-20(9-10-20)11-13-24-15-18(21)26-19(2,3)4/h5-8H,9-15H2,1-4H3
InChIKeyQPNJJAUSXRBVFF-UHFFFAOYSA-N
XLogP3.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 53.62
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

tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
CID 126619968
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate
CID 166524692
tert-butyl 2-[2-[2-[2-[(4-methylphenyl)-oxo-(oxomethylidene)-λ6-sulfanyl]oxyethoxy]ethoxy]ethoxy]acetate
CID 123207456
tert-butyl 2-[2-[2-tert-butylperoxyethyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl-[2-[2-(4-methylphenyl)sulfonyloxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate
CID 59865456
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
tert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate
CID 139746847
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
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 135368538

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate (CID 166525082) is tert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate is Cc1ccc(S(=O)(=O)OCCC2(CCOCC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate?
The InChIKey is QPNJJAUSXRBVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6S/c1-16-5-7-17(8-6-16)27(22,23)25-14-12-20(9-10-20)11-13-24-15-18(21)26-19(2,3)4/h5-8H,9-15H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate?
tert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate has a molecular weight of 398.52 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate is sourced from PubChem (CID 166525082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).