4-propan-2-ylsulfonyloxypentan-2-yl propane-2-sulfonate

C11H24O6S2 — CID 89439688

IUPAC4-propan-2-ylsulfonyloxypentan-2-yl propane-2-sulfonate
SMILESCC(CC(C)OS(=O)(=O)C(C)C)OS(=O)(=O)C(C)C
InChIInChI=1S/C11H24O6S2/c1-8(2)18(12,13)16-10(5)7-11(6)17-19(14,15)9(3)4/h8-11H,7H2,1-6H3
InChIKeyWMUJEZQSAUGQRN-UHFFFAOYSA-N
MW316.44 g/mol
LogP1.66
Rot. Bonds8

About 4-propan-2-ylsulfonyloxypentan-2-yl propane-2-sulfonate

4-propan-2-ylsulfonyloxypentan-2-yl propane-2-sulfonate (PubChem CID 89439688) has the molecular formula C11H24O6S2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 4-propan-2-ylsulfonyloxypentan-2-yl propane-2-sulfonate.

Molecular Properties

Compound Name4-propan-2-ylsulfonyloxypentan-2-yl propane-2-sulfonate
PubChem CID89439688
Molecular FormulaC11H24O6S2
Molecular Weight316.44 g/mol
Exact Mass316.10
IUPAC Name4-propan-2-ylsulfonyloxypentan-2-yl propane-2-sulfonate
SMILESCC(CC(C)OS(=O)(=O)C(C)C)OS(=O)(=O)C(C)C
InChIInChI=1S/C11H24O6S2/c1-8(2)18(12,13)16-10(5)7-11(6)17-19(14,15)9(3)4/h8-11H,7H2,1-6H3
InChIKeyWMUJEZQSAUGQRN-UHFFFAOYSA-N
XLogP1.66
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylsulfonyloxypentan-2-yl propane-2-sulfonate?
The IUPAC name of 4-propan-2-ylsulfonyloxypentan-2-yl propane-2-sulfonate (CID 89439688) is 4-propan-2-ylsulfonyloxypentan-2-yl propane-2-sulfonate.
What is the SMILES notation for 4-propan-2-ylsulfonyloxypentan-2-yl propane-2-sulfonate?
The canonical SMILES for 4-propan-2-ylsulfonyloxypentan-2-yl propane-2-sulfonate is CC(CC(C)OS(=O)(=O)C(C)C)OS(=O)(=O)C(C)C.
What is the InChIKey of 4-propan-2-ylsulfonyloxypentan-2-yl propane-2-sulfonate?
The InChIKey is WMUJEZQSAUGQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O6S2/c1-8(2)18(12,13)16-10(5)7-11(6)17-19(14,15)9(3)4/h8-11H,7H2,1-6H3.
What are the key properties of 4-propan-2-ylsulfonyloxypentan-2-yl propane-2-sulfonate?
4-propan-2-ylsulfonyloxypentan-2-yl propane-2-sulfonate has a molecular weight of 316.44 g/mol, XLogP of 1.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfonyloxypentan-2-yl propane-2-sulfonate is sourced from PubChem (CID 89439688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).