[(E)-2-prop-2-enylsulfonyloxyethenyl] prop-2-ene-1-sulfonate

C8H12O6S2 — CID 87857476

IUPAC[(E)-2-prop-2-enylsulfonyloxyethenyl] prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)O/C=C/OS(=O)(=O)CC=C
InChIInChI=1S/C8H12O6S2/c1-3-7-15(9,10)13-5-6-14-16(11,12)8-4-2/h3-6H,1-2,7-8H2/b6-5+
InChIKeyJIQGXCLXIMGIID-AATRIKPKSA-N
MW268.31 g/mol
LogP0.52
Rot. Bonds8

About [(E)-2-prop-2-enylsulfonyloxyethenyl] prop-2-ene-1-sulfonate

[(E)-2-prop-2-enylsulfonyloxyethenyl] prop-2-ene-1-sulfonate (PubChem CID 87857476) has the molecular formula C8H12O6S2 and a molecular weight of 268.31 g/mol. Its IUPAC name is [(E)-2-prop-2-enylsulfonyloxyethenyl] prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name[(E)-2-prop-2-enylsulfonyloxyethenyl] prop-2-ene-1-sulfonate
PubChem CID87857476
Molecular FormulaC8H12O6S2
Molecular Weight268.31 g/mol
Exact Mass268.01
IUPAC Name[(E)-2-prop-2-enylsulfonyloxyethenyl] prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)O/C=C/OS(=O)(=O)CC=C
InChIInChI=1S/C8H12O6S2/c1-3-7-15(9,10)13-5-6-14-16(11,12)8-4-2/h3-6H,1-2,7-8H2/b6-5+
InChIKeyJIQGXCLXIMGIID-AATRIKPKSA-N
XLogP0.52
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 [(E)-2-prop-2-enylsulfonyloxyethenyl] prop-2-ene-1-sulfonate?
The IUPAC name of [(E)-2-prop-2-enylsulfonyloxyethenyl] prop-2-ene-1-sulfonate (CID 87857476) is [(E)-2-prop-2-enylsulfonyloxyethenyl] prop-2-ene-1-sulfonate.
What is the SMILES notation for [(E)-2-prop-2-enylsulfonyloxyethenyl] prop-2-ene-1-sulfonate?
The canonical SMILES for [(E)-2-prop-2-enylsulfonyloxyethenyl] prop-2-ene-1-sulfonate is C=CCS(=O)(=O)O/C=C/OS(=O)(=O)CC=C.
What is the InChIKey of [(E)-2-prop-2-enylsulfonyloxyethenyl] prop-2-ene-1-sulfonate?
The InChIKey is JIQGXCLXIMGIID-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12O6S2/c1-3-7-15(9,10)13-5-6-14-16(11,12)8-4-2/h3-6H,1-2,7-8H2/b6-5+.
What are the key properties of [(E)-2-prop-2-enylsulfonyloxyethenyl] prop-2-ene-1-sulfonate?
[(E)-2-prop-2-enylsulfonyloxyethenyl] prop-2-ene-1-sulfonate has a molecular weight of 268.31 g/mol, XLogP of 0.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-prop-2-enylsulfonyloxyethenyl] prop-2-ene-1-sulfonate is sourced from PubChem (CID 87857476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).