tert-butyl 5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentane-1-sulfonate

C16H34O7S — CID 58408946

IUPACtert-butyl 5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentane-1-sulfonate
SMILESCOCCOCCOCCOCCCCCS(=O)(=O)OC(C)(C)C
InChIInChI=1S/C16H34O7S/c1-16(2,3)23-24(17,18)15-7-5-6-8-20-11-12-22-14-13-21-10-9-19-4/h5-15H2,1-4H3
InChIKeyOSBHDXQOPRBVIR-UHFFFAOYSA-N
MW370.51 g/mol
LogP2.00
Rot. Bonds16

About tert-butyl 5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentane-1-sulfonate

tert-butyl 5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentane-1-sulfonate (PubChem CID 58408946) has the molecular formula C16H34O7S and a molecular weight of 370.51 g/mol. Its IUPAC name is tert-butyl 5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentane-1-sulfonate.

Molecular Properties

Compound Nametert-butyl 5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentane-1-sulfonate
PubChem CID58408946
Molecular FormulaC16H34O7S
Molecular Weight370.51 g/mol
Exact Mass370.20
IUPAC Nametert-butyl 5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentane-1-sulfonate
SMILESCOCCOCCOCCOCCCCCS(=O)(=O)OC(C)(C)C
InChIInChI=1S/C16H34O7S/c1-16(2,3)23-24(17,18)15-7-5-6-8-20-11-12-22-14-13-21-10-9-19-4/h5-15H2,1-4H3
InChIKeyOSBHDXQOPRBVIR-UHFFFAOYSA-N
XLogP2.00
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 52.00
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 5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentane-1-sulfonate?
The IUPAC name of tert-butyl 5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentane-1-sulfonate (CID 58408946) is tert-butyl 5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentane-1-sulfonate.
What is the SMILES notation for tert-butyl 5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentane-1-sulfonate?
The canonical SMILES for tert-butyl 5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentane-1-sulfonate is COCCOCCOCCOCCCCCS(=O)(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentane-1-sulfonate?
The InChIKey is OSBHDXQOPRBVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O7S/c1-16(2,3)23-24(17,18)15-7-5-6-8-20-11-12-22-14-13-21-10-9-19-4/h5-15H2,1-4H3.
What are the key properties of tert-butyl 5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentane-1-sulfonate?
tert-butyl 5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentane-1-sulfonate has a molecular weight of 370.51 g/mol, XLogP of 2.00, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentane-1-sulfonate is sourced from PubChem (CID 58408946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).