tert-butyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoate

C18H28O7S — CID 77078284

IUPACtert-butyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H28O7S/c1-15-5-7-16(8-6-15)26(20,21)24-14-13-23-12-11-22-10-9-17(19)25-18(2,3)4/h5-8H,9-14H2,1-4H3
InChIKeyATHTXRBMNTZSMB-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.47
Rot. Bonds11

About tert-butyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoate (PubChem CID 77078284) has the molecular formula C18H28O7S and a molecular weight of 388.48 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoate
PubChem CID77078284
Molecular FormulaC18H28O7S
Molecular Weight388.48 g/mol
Exact Mass388.16
IUPAC Nametert-butyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H28O7S/c1-15-5-7-16(8-6-15)26(20,21)24-14-13-23-12-11-22-10-9-17(19)25-18(2,3)4/h5-8H,9-14H2,1-4H3
InChIKeyATHTXRBMNTZSMB-UHFFFAOYSA-N
XLogP2.47
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoate (CID 77078284) is tert-butyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoate is Cc1ccc(S(=O)(=O)OCCOCCOCCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoate?
The InChIKey is ATHTXRBMNTZSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O7S/c1-15-5-7-16(8-6-15)26(20,21)24-14-13-23-12-11-22-10-9-17(19)25-18(2,3)4/h5-8H,9-14H2,1-4H3.
What are the key properties of tert-butyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoate has a molecular weight of 388.48 g/mol, XLogP of 2.47, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoate is sourced from PubChem (CID 77078284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).