dibutyl prop-2-ene-1,1-disulfonate

C11H22O6S2 — CID 175192676

IUPACdibutyl prop-2-ene-1,1-disulfonate
SMILESC=CC(S(=O)(=O)OCCCC)S(=O)(=O)OCCCC
InChIInChI=1S/C11H22O6S2/c1-4-7-9-16-18(12,13)11(6-3)19(14,15)17-10-8-5-2/h6,11H,3-5,7-10H2,1-2H3
InChIKeyZYKQXTYGSWMLDN-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.79
Rot. Bonds11

About dibutyl prop-2-ene-1,1-disulfonate

dibutyl prop-2-ene-1,1-disulfonate (PubChem CID 175192676) has the molecular formula C11H22O6S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is dibutyl prop-2-ene-1,1-disulfonate.

Molecular Properties

Compound Namedibutyl prop-2-ene-1,1-disulfonate
PubChem CID175192676
Molecular FormulaC11H22O6S2
Molecular Weight314.43 g/mol
Exact Mass314.09
IUPAC Namedibutyl prop-2-ene-1,1-disulfonate
SMILESC=CC(S(=O)(=O)OCCCC)S(=O)(=O)OCCCC
InChIInChI=1S/C11H22O6S2/c1-4-7-9-16-18(12,13)11(6-3)19(14,15)17-10-8-5-2/h6,11H,3-5,7-10H2,1-2H3
InChIKeyZYKQXTYGSWMLDN-UHFFFAOYSA-N
XLogP1.79
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutyl prop-2-ene-1,1-disulfonate?
The IUPAC name of dibutyl prop-2-ene-1,1-disulfonate (CID 175192676) is dibutyl prop-2-ene-1,1-disulfonate.
What is the SMILES notation for dibutyl prop-2-ene-1,1-disulfonate?
The canonical SMILES for dibutyl prop-2-ene-1,1-disulfonate is C=CC(S(=O)(=O)OCCCC)S(=O)(=O)OCCCC.
What is the InChIKey of dibutyl prop-2-ene-1,1-disulfonate?
The InChIKey is ZYKQXTYGSWMLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O6S2/c1-4-7-9-16-18(12,13)11(6-3)19(14,15)17-10-8-5-2/h6,11H,3-5,7-10H2,1-2H3.
What are the key properties of dibutyl prop-2-ene-1,1-disulfonate?
dibutyl prop-2-ene-1,1-disulfonate has a molecular weight of 314.43 g/mol, XLogP of 1.79, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl prop-2-ene-1,1-disulfonate is sourced from PubChem (CID 175192676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).