1,4-bis(ethenoxy)-1,4-dioxobutane-2-sulfonic acid

C8H10O7S — CID 87075592

IUPAC1,4-bis(ethenoxy)-1,4-dioxobutane-2-sulfonic acid
SMILESC=COC(=O)CC(C(=O)OC=C)S(=O)(=O)O
InChIInChI=1S/C8H10O7S/c1-3-14-7(9)5-6(16(11,12)13)8(10)15-4-2/h3-4,6H,1-2,5H2,(H,11,12,13)
InChIKeyKBXFHHAKYFWOPD-UHFFFAOYSA-N
MW250.23 g/mol
LogP0.01
Rot. Bonds6

About 1,4-bis(ethenoxy)-1,4-dioxobutane-2-sulfonic acid

1,4-bis(ethenoxy)-1,4-dioxobutane-2-sulfonic acid (PubChem CID 87075592) has the molecular formula C8H10O7S and a molecular weight of 250.23 g/mol. Its IUPAC name is 1,4-bis(ethenoxy)-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-bis(ethenoxy)-1,4-dioxobutane-2-sulfonic acid
PubChem CID87075592
Molecular FormulaC8H10O7S
Molecular Weight250.23 g/mol
Exact Mass250.01
IUPAC Name1,4-bis(ethenoxy)-1,4-dioxobutane-2-sulfonic acid
SMILESC=COC(=O)CC(C(=O)OC=C)S(=O)(=O)O
InChIInChI=1S/C8H10O7S/c1-3-14-7(9)5-6(16(11,12)13)8(10)15-4-2/h3-4,6H,1-2,5H2,(H,11,12,13)
InChIKeyKBXFHHAKYFWOPD-UHFFFAOYSA-N
XLogP0.01
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(ethenoxy)-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 1,4-bis(ethenoxy)-1,4-dioxobutane-2-sulfonic acid (CID 87075592) is 1,4-bis(ethenoxy)-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 1,4-bis(ethenoxy)-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 1,4-bis(ethenoxy)-1,4-dioxobutane-2-sulfonic acid is C=COC(=O)CC(C(=O)OC=C)S(=O)(=O)O.
What is the InChIKey of 1,4-bis(ethenoxy)-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is KBXFHHAKYFWOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O7S/c1-3-14-7(9)5-6(16(11,12)13)8(10)15-4-2/h3-4,6H,1-2,5H2,(H,11,12,13).
What are the key properties of 1,4-bis(ethenoxy)-1,4-dioxobutane-2-sulfonic acid?
1,4-bis(ethenoxy)-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 250.23 g/mol, XLogP of 0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(ethenoxy)-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 87075592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).