tert-butyl 2-[2-[2-[2-[(4-methylphenyl)-oxo-(oxomethylidene)-λ6-sulfanyl]oxyethoxy]ethoxy]ethoxy]acetate

C20H30O8S — CID 123207456

IUPACtert-butyl 2-[2-[2-[2-[(4-methylphenyl)-oxo-(oxomethylidene)-λ6-sulfanyl]oxyethoxy]ethoxy]ethoxy]acetate
SMILESCc1ccc(S(=O)(=C=O)OCCOCCOCCOCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H30O8S/c1-17-5-7-18(8-6-17)29(23,16-21)27-14-13-25-10-9-24-11-12-26-15-19(22)28-20(2,3)4/h5-8H,9-15H2,1-4H3
InChIKeyHWWZVMLEMKGWJN-UHFFFAOYSA-N
MW430.52 g/mol
LogP2.03
Rot. Bonds13

About tert-butyl 2-[2-[2-[2-[(4-methylphenyl)-oxo-(oxomethylidene)-λ6-sulfanyl]oxyethoxy]ethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[2-[(4-methylphenyl)-oxo-(oxomethylidene)-λ6-sulfanyl]oxyethoxy]ethoxy]ethoxy]acetate (PubChem CID 123207456) has the molecular formula C20H30O8S and a molecular weight of 430.52 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-[(4-methylphenyl)-oxo-(oxomethylidene)-λ6-sulfanyl]oxyethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[2-[(4-methylphenyl)-oxo-(oxomethylidene)-λ6-sulfanyl]oxyethoxy]ethoxy]ethoxy]acetate
PubChem CID123207456
Molecular FormulaC20H30O8S
Molecular Weight430.52 g/mol
Exact Mass430.17
IUPAC Nametert-butyl 2-[2-[2-[2-[(4-methylphenyl)-oxo-(oxomethylidene)-λ6-sulfanyl]oxyethoxy]ethoxy]ethoxy]acetate
SMILESCc1ccc(S(=O)(=C=O)OCCOCCOCCOCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H30O8S/c1-17-5-7-18(8-6-17)29(23,16-21)27-14-13-25-10-9-24-11-12-26-15-19(22)28-20(2,3)4/h5-8H,9-15H2,1-4H3
InChIKeyHWWZVMLEMKGWJN-UHFFFAOYSA-N
XLogP2.03
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 126619968
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
tert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate
CID 166525082
tert-butyl 2-[2-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]ethoxy]acetate
CID 153375811
tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate
CID 166524692
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
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
tert-butyl 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 155606966
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 166148498
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[2-[(4-methylphenyl)-oxo-(oxomethylidene)-λ6-sulfanyl]oxyethoxy]ethoxy]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[2-[2-[(4-methylphenyl)-oxo-(oxomethylidene)-λ6-sulfanyl]oxyethoxy]ethoxy]ethoxy]acetate (CID 123207456) is tert-butyl 2-[2-[2-[2-[(4-methylphenyl)-oxo-(oxomethylidene)-λ6-sulfanyl]oxyethoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-[2-[(4-methylphenyl)-oxo-(oxomethylidene)-λ6-sulfanyl]oxyethoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-[2-[(4-methylphenyl)-oxo-(oxomethylidene)-λ6-sulfanyl]oxyethoxy]ethoxy]ethoxy]acetate is Cc1ccc(S(=O)(=C=O)OCCOCCOCCOCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[2-[2-[2-[(4-methylphenyl)-oxo-(oxomethylidene)-λ6-sulfanyl]oxyethoxy]ethoxy]ethoxy]acetate?
The InChIKey is HWWZVMLEMKGWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O8S/c1-17-5-7-18(8-6-17)29(23,16-21)27-14-13-25-10-9-24-11-12-26-15-19(22)28-20(2,3)4/h5-8H,9-15H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[2-[2-[(4-methylphenyl)-oxo-(oxomethylidene)-λ6-sulfanyl]oxyethoxy]ethoxy]ethoxy]acetate?
tert-butyl 2-[2-[2-[2-[(4-methylphenyl)-oxo-(oxomethylidene)-λ6-sulfanyl]oxyethoxy]ethoxy]ethoxy]acetate has a molecular weight of 430.52 g/mol, XLogP of 2.03, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[2-[(4-methylphenyl)-oxo-(oxomethylidene)-λ6-sulfanyl]oxyethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 123207456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).