1-propylsulfonyloxyethyl propane-1-sulfonate

C8H18O6S2 — CID 87128323

IUPAC1-propylsulfonyloxyethyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OC(C)OS(=O)(=O)CCC
InChIInChI=1S/C8H18O6S2/c1-4-6-15(9,10)13-8(3)14-16(11,12)7-5-2/h8H,4-7H2,1-3H3
InChIKeyDVZUISKSWQKYMI-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.85
Rot. Bonds8

About 1-propylsulfonyloxyethyl propane-1-sulfonate

1-propylsulfonyloxyethyl propane-1-sulfonate (PubChem CID 87128323) has the molecular formula C8H18O6S2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-propylsulfonyloxyethyl propane-1-sulfonate.

Molecular Properties

Compound Name1-propylsulfonyloxyethyl propane-1-sulfonate
PubChem CID87128323
Molecular FormulaC8H18O6S2
Molecular Weight274.36 g/mol
Exact Mass274.05
IUPAC Name1-propylsulfonyloxyethyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OC(C)OS(=O)(=O)CCC
InChIInChI=1S/C8H18O6S2/c1-4-6-15(9,10)13-8(3)14-16(11,12)7-5-2/h8H,4-7H2,1-3H3
InChIKeyDVZUISKSWQKYMI-UHFFFAOYSA-N
XLogP0.85
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-propylsulfonyloxyethyl propane-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 1-propylsulfonyloxyethyl propane-1-sulfonate?
The IUPAC name of 1-propylsulfonyloxyethyl propane-1-sulfonate (CID 87128323) is 1-propylsulfonyloxyethyl propane-1-sulfonate.
What is the SMILES notation for 1-propylsulfonyloxyethyl propane-1-sulfonate?
The canonical SMILES for 1-propylsulfonyloxyethyl propane-1-sulfonate is CCCS(=O)(=O)OC(C)OS(=O)(=O)CCC.
What is the InChIKey of 1-propylsulfonyloxyethyl propane-1-sulfonate?
The InChIKey is DVZUISKSWQKYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O6S2/c1-4-6-15(9,10)13-8(3)14-16(11,12)7-5-2/h8H,4-7H2,1-3H3.
What are the key properties of 1-propylsulfonyloxyethyl propane-1-sulfonate?
1-propylsulfonyloxyethyl propane-1-sulfonate has a molecular weight of 274.36 g/mol, XLogP of 0.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfonyloxyethyl propane-1-sulfonate is sourced from PubChem (CID 87128323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).