tert-butyl 5-(2-methoxyethoxy)pentane-1-sulfonate

C12H26O5S — CID 58408956

IUPACtert-butyl 5-(2-methoxyethoxy)pentane-1-sulfonate
SMILESCOCCOCCCCCS(=O)(=O)OC(C)(C)C
InChIInChI=1S/C12H26O5S/c1-12(2,3)17-18(13,14)11-7-5-6-8-16-10-9-15-4/h5-11H2,1-4H3
InChIKeyXMNKSXFWECLEPS-UHFFFAOYSA-N
MW282.40 g/mol
LogP1.96
Rot. Bonds10

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

tert-butyl 5-(2-methoxyethoxy)pentane-1-sulfonate (PubChem CID 58408956) has the molecular formula C12H26O5S and a molecular weight of 282.40 g/mol. Its IUPAC name is tert-butyl 5-(2-methoxyethoxy)pentane-1-sulfonate.

Molecular Properties

Compound Nametert-butyl 5-(2-methoxyethoxy)pentane-1-sulfonate
PubChem CID58408956
Molecular FormulaC12H26O5S
Molecular Weight282.40 g/mol
Exact Mass282.15
IUPAC Nametert-butyl 5-(2-methoxyethoxy)pentane-1-sulfonate
SMILESCOCCOCCCCCS(=O)(=O)OC(C)(C)C
InChIInChI=1S/C12H26O5S/c1-12(2,3)17-18(13,14)11-7-5-6-8-16-10-9-15-4/h5-11H2,1-4H3
InChIKeyXMNKSXFWECLEPS-UHFFFAOYSA-N
XLogP1.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 5-(2-methoxyethoxy)pentane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-methoxyethoxy)pentane-1-sulfonate?
The IUPAC name of tert-butyl 5-(2-methoxyethoxy)pentane-1-sulfonate (CID 58408956) is tert-butyl 5-(2-methoxyethoxy)pentane-1-sulfonate.
What is the SMILES notation for tert-butyl 5-(2-methoxyethoxy)pentane-1-sulfonate?
The canonical SMILES for tert-butyl 5-(2-methoxyethoxy)pentane-1-sulfonate is COCCOCCCCCS(=O)(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(2-methoxyethoxy)pentane-1-sulfonate?
The InChIKey is XMNKSXFWECLEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O5S/c1-12(2,3)17-18(13,14)11-7-5-6-8-16-10-9-15-4/h5-11H2,1-4H3.
What are the key properties of tert-butyl 5-(2-methoxyethoxy)pentane-1-sulfonate?
tert-butyl 5-(2-methoxyethoxy)pentane-1-sulfonate has a molecular weight of 282.40 g/mol, XLogP of 1.96, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-methoxyethoxy)pentane-1-sulfonate is sourced from PubChem (CID 58408956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).