1-butylsulfonyloxyethyl butane-1-sulfonate

C10H22O6S2 — CID 87128039

IUPAC1-butylsulfonyloxyethyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OC(C)OS(=O)(=O)CCCC
InChIInChI=1S/C10H22O6S2/c1-4-6-8-17(11,12)15-10(3)16-18(13,14)9-7-5-2/h10H,4-9H2,1-3H3
InChIKeyMYWJRVXQNRPVIZ-UHFFFAOYSA-N
MW302.41 g/mol
LogP1.63
Rot. Bonds10

About 1-butylsulfonyloxyethyl butane-1-sulfonate

1-butylsulfonyloxyethyl butane-1-sulfonate (PubChem CID 87128039) has the molecular formula C10H22O6S2 and a molecular weight of 302.41 g/mol. Its IUPAC name is 1-butylsulfonyloxyethyl butane-1-sulfonate.

Molecular Properties

Compound Name1-butylsulfonyloxyethyl butane-1-sulfonate
PubChem CID87128039
Molecular FormulaC10H22O6S2
Molecular Weight302.41 g/mol
Exact Mass302.09
IUPAC Name1-butylsulfonyloxyethyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OC(C)OS(=O)(=O)CCCC
InChIInChI=1S/C10H22O6S2/c1-4-6-8-17(11,12)15-10(3)16-18(13,14)9-7-5-2/h10H,4-9H2,1-3H3
InChIKeyMYWJRVXQNRPVIZ-UHFFFAOYSA-N
XLogP1.63
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 51.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyloxyethyl butane-1-sulfonate?
The IUPAC name of 1-butylsulfonyloxyethyl butane-1-sulfonate (CID 87128039) is 1-butylsulfonyloxyethyl butane-1-sulfonate.
What is the SMILES notation for 1-butylsulfonyloxyethyl butane-1-sulfonate?
The canonical SMILES for 1-butylsulfonyloxyethyl butane-1-sulfonate is CCCCS(=O)(=O)OC(C)OS(=O)(=O)CCCC.
What is the InChIKey of 1-butylsulfonyloxyethyl butane-1-sulfonate?
The InChIKey is MYWJRVXQNRPVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O6S2/c1-4-6-8-17(11,12)15-10(3)16-18(13,14)9-7-5-2/h10H,4-9H2,1-3H3.
What are the key properties of 1-butylsulfonyloxyethyl butane-1-sulfonate?
1-butylsulfonyloxyethyl butane-1-sulfonate has a molecular weight of 302.41 g/mol, XLogP of 1.63, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyloxyethyl butane-1-sulfonate is sourced from PubChem (CID 87128039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).