1,4-dioxo-1,4-bis[(5-oxooxolan-3-yl)oxy]butane-2-sulfonic acid

C12H14O11S — CID 88573678

IUPAC1,4-dioxo-1,4-bis[(5-oxooxolan-3-yl)oxy]butane-2-sulfonic acid
SMILESO=C1CC(OC(=O)CC(C(=O)OC2COC(=O)C2)S(=O)(=O)O)CO1
InChIInChI=1S/C12H14O11S/c13-9-1-6(4-20-9)22-11(15)3-8(24(17,18)19)12(16)23-7-2-10(14)21-5-7/h6-8H,1-5H2,(H,17,18,19)
InChIKeyXZPLETSIKXETSY-UHFFFAOYSA-N
MW366.30 g/mol
LogP-1.65
Rot. Bonds6

About 1,4-dioxo-1,4-bis[(5-oxooxolan-3-yl)oxy]butane-2-sulfonic acid

1,4-dioxo-1,4-bis[(5-oxooxolan-3-yl)oxy]butane-2-sulfonic acid (PubChem CID 88573678) has the molecular formula C12H14O11S and a molecular weight of 366.30 g/mol. Its IUPAC name is 1,4-dioxo-1,4-bis[(5-oxooxolan-3-yl)oxy]butane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-dioxo-1,4-bis[(5-oxooxolan-3-yl)oxy]butane-2-sulfonic acid
PubChem CID88573678
Molecular FormulaC12H14O11S
Molecular Weight366.30 g/mol
Exact Mass366.03
IUPAC Name1,4-dioxo-1,4-bis[(5-oxooxolan-3-yl)oxy]butane-2-sulfonic acid
SMILESO=C1CC(OC(=O)CC(C(=O)OC2COC(=O)C2)S(=O)(=O)O)CO1
InChIInChI=1S/C12H14O11S/c13-9-1-6(4-20-9)22-11(15)3-8(24(17,18)19)12(16)23-7-2-10(14)21-5-7/h6-8H,1-5H2,(H,17,18,19)
InChIKeyXZPLETSIKXETSY-UHFFFAOYSA-N
XLogP-1.65
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 5-1.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-dioxo-1,4-bis[(5-oxooxolan-3-yl)oxy]butane-2-sulfonic acid?
The IUPAC name of 1,4-dioxo-1,4-bis[(5-oxooxolan-3-yl)oxy]butane-2-sulfonic acid (CID 88573678) is 1,4-dioxo-1,4-bis[(5-oxooxolan-3-yl)oxy]butane-2-sulfonic acid.
What is the SMILES notation for 1,4-dioxo-1,4-bis[(5-oxooxolan-3-yl)oxy]butane-2-sulfonic acid?
The canonical SMILES for 1,4-dioxo-1,4-bis[(5-oxooxolan-3-yl)oxy]butane-2-sulfonic acid is O=C1CC(OC(=O)CC(C(=O)OC2COC(=O)C2)S(=O)(=O)O)CO1.
What is the InChIKey of 1,4-dioxo-1,4-bis[(5-oxooxolan-3-yl)oxy]butane-2-sulfonic acid?
The InChIKey is XZPLETSIKXETSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O11S/c13-9-1-6(4-20-9)22-11(15)3-8(24(17,18)19)12(16)23-7-2-10(14)21-5-7/h6-8H,1-5H2,(H,17,18,19).
What are the key properties of 1,4-dioxo-1,4-bis[(5-oxooxolan-3-yl)oxy]butane-2-sulfonic acid?
1,4-dioxo-1,4-bis[(5-oxooxolan-3-yl)oxy]butane-2-sulfonic acid has a molecular weight of 366.30 g/mol, XLogP of -1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxo-1,4-bis[(5-oxooxolan-3-yl)oxy]butane-2-sulfonic acid is sourced from PubChem (CID 88573678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).