bis(ethenyl) but-1-ene-1,4-disulfonate

C8H12O6S2 — CID 154476554

IUPACbis(ethenyl) but-1-ene-1,4-disulfonate
SMILESC=COS(=O)(=O)C=CCCS(=O)(=O)OC=C
InChIInChI=1S/C8H12O6S2/c1-3-13-15(9,10)7-5-6-8-16(11,12)14-4-2/h3-5,7H,1-2,6,8H2
InChIKeyWRMYKAJKBVLONB-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.87
Rot. Bonds8

About bis(ethenyl) but-1-ene-1,4-disulfonate

bis(ethenyl) but-1-ene-1,4-disulfonate (PubChem CID 154476554) has the molecular formula C8H12O6S2 and a molecular weight of 268.31 g/mol. Its IUPAC name is bis(ethenyl) but-1-ene-1,4-disulfonate.

Molecular Properties

Compound Namebis(ethenyl) but-1-ene-1,4-disulfonate
PubChem CID154476554
Molecular FormulaC8H12O6S2
Molecular Weight268.31 g/mol
Exact Mass268.01
IUPAC Namebis(ethenyl) but-1-ene-1,4-disulfonate
SMILESC=COS(=O)(=O)C=CCCS(=O)(=O)OC=C
InChIInChI=1S/C8H12O6S2/c1-3-13-15(9,10)7-5-6-8-16(11,12)14-4-2/h3-5,7H,1-2,6,8H2
InChIKeyWRMYKAJKBVLONB-UHFFFAOYSA-N
XLogP0.87
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 ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(ethenyl) but-1-ene-1,4-disulfonate?
The IUPAC name of bis(ethenyl) but-1-ene-1,4-disulfonate (CID 154476554) is bis(ethenyl) but-1-ene-1,4-disulfonate.
What is the SMILES notation for bis(ethenyl) but-1-ene-1,4-disulfonate?
The canonical SMILES for bis(ethenyl) but-1-ene-1,4-disulfonate is C=COS(=O)(=O)C=CCCS(=O)(=O)OC=C.
What is the InChIKey of bis(ethenyl) but-1-ene-1,4-disulfonate?
The InChIKey is WRMYKAJKBVLONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6S2/c1-3-13-15(9,10)7-5-6-8-16(11,12)14-4-2/h3-5,7H,1-2,6,8H2.
What are the key properties of bis(ethenyl) but-1-ene-1,4-disulfonate?
bis(ethenyl) but-1-ene-1,4-disulfonate has a molecular weight of 268.31 g/mol, XLogP of 0.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethenyl) but-1-ene-1,4-disulfonate is sourced from PubChem (CID 154476554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).