2-propylsulfonyloxyethyl propane-1-sulfonate

C8H18O6S2 — CID 19107209

IUPAC2-propylsulfonyloxyethyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCCOS(=O)(=O)CCC
InChIInChI=1S/C8H18O6S2/c1-3-7-15(9,10)13-5-6-14-16(11,12)8-4-2/h3-8H2,1-2H3
InChIKeyTXIXYSICALGPHF-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.50
Rot. Bonds9

About 2-propylsulfonyloxyethyl propane-1-sulfonate

2-propylsulfonyloxyethyl propane-1-sulfonate (PubChem CID 19107209) has the molecular formula C8H18O6S2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-propylsulfonyloxyethyl propane-1-sulfonate.

Molecular Properties

Compound Name2-propylsulfonyloxyethyl propane-1-sulfonate
PubChem CID19107209
Molecular FormulaC8H18O6S2
Molecular Weight274.36 g/mol
Exact Mass274.05
IUPAC Name2-propylsulfonyloxyethyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCCOS(=O)(=O)CCC
InChIInChI=1S/C8H18O6S2/c1-3-7-15(9,10)13-5-6-14-16(11,12)8-4-2/h3-8H2,1-2H3
InChIKeyTXIXYSICALGPHF-UHFFFAOYSA-N
XLogP0.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-propylsulfonyloxyethyl propane-1-sulfonate?
The IUPAC name of 2-propylsulfonyloxyethyl propane-1-sulfonate (CID 19107209) is 2-propylsulfonyloxyethyl propane-1-sulfonate.
What is the SMILES notation for 2-propylsulfonyloxyethyl propane-1-sulfonate?
The canonical SMILES for 2-propylsulfonyloxyethyl propane-1-sulfonate is CCCS(=O)(=O)OCCOS(=O)(=O)CCC.
What is the InChIKey of 2-propylsulfonyloxyethyl propane-1-sulfonate?
The InChIKey is TXIXYSICALGPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O6S2/c1-3-7-15(9,10)13-5-6-14-16(11,12)8-4-2/h3-8H2,1-2H3.
What are the key properties of 2-propylsulfonyloxyethyl propane-1-sulfonate?
2-propylsulfonyloxyethyl propane-1-sulfonate has a molecular weight of 274.36 g/mol, XLogP of 0.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfonyloxyethyl propane-1-sulfonate is sourced from PubChem (CID 19107209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).