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

C12H13O11S- — CID 140586094

IUPAC1,4-dioxo-1,4-bis[(2-oxooxolan-3-yl)oxy]butane-2-sulfonate
SMILESO=C(CC(C(=O)OC1CCOC1=O)S(=O)(=O)[O-])OC1CCOC1=O
InChIInChI=1S/C12H14O11S/c13-9(22-6-1-3-20-10(6)14)5-8(24(17,18)19)12(16)23-7-2-4-21-11(7)15/h6-8H,1-5H2,(H,17,18,19)/p-1
InChIKeyIYCDDNCJMFNTBH-UHFFFAOYSA-M
MW365.29 g/mol
LogP-1.99
Rot. Bonds6

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

1,4-dioxo-1,4-bis[(2-oxooxolan-3-yl)oxy]butane-2-sulfonate (PubChem CID 140586094) has the molecular formula C12H13O11S- and a molecular weight of 365.29 g/mol. Its IUPAC name is 1,4-dioxo-1,4-bis[(2-oxooxolan-3-yl)oxy]butane-2-sulfonate.

Molecular Properties

Compound Name1,4-dioxo-1,4-bis[(2-oxooxolan-3-yl)oxy]butane-2-sulfonate
PubChem CID140586094
Molecular FormulaC12H13O11S-
Molecular Weight365.29 g/mol
Exact Mass365.02
IUPAC Name1,4-dioxo-1,4-bis[(2-oxooxolan-3-yl)oxy]butane-2-sulfonate
SMILESO=C(CC(C(=O)OC1CCOC1=O)S(=O)(=O)[O-])OC1CCOC1=O
InChIInChI=1S/C12H14O11S/c13-9(22-6-1-3-20-10(6)14)5-8(24(17,18)19)12(16)23-7-2-4-21-11(7)15/h6-8H,1-5H2,(H,17,18,19)/p-1
InChIKeyIYCDDNCJMFNTBH-UHFFFAOYSA-M
XLogP-1.99
TPSA162.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.29
LogP ≤ 5-1.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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[(2-oxooxolan-3-yl)oxy]butane-2-sulfonate?
The IUPAC name of 1,4-dioxo-1,4-bis[(2-oxooxolan-3-yl)oxy]butane-2-sulfonate (CID 140586094) is 1,4-dioxo-1,4-bis[(2-oxooxolan-3-yl)oxy]butane-2-sulfonate.
What is the SMILES notation for 1,4-dioxo-1,4-bis[(2-oxooxolan-3-yl)oxy]butane-2-sulfonate?
The canonical SMILES for 1,4-dioxo-1,4-bis[(2-oxooxolan-3-yl)oxy]butane-2-sulfonate is O=C(CC(C(=O)OC1CCOC1=O)S(=O)(=O)[O-])OC1CCOC1=O.
What is the InChIKey of 1,4-dioxo-1,4-bis[(2-oxooxolan-3-yl)oxy]butane-2-sulfonate?
The InChIKey is IYCDDNCJMFNTBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14O11S/c13-9(22-6-1-3-20-10(6)14)5-8(24(17,18)19)12(16)23-7-2-4-21-11(7)15/h6-8H,1-5H2,(H,17,18,19)/p-1.
What are the key properties of 1,4-dioxo-1,4-bis[(2-oxooxolan-3-yl)oxy]butane-2-sulfonate?
1,4-dioxo-1,4-bis[(2-oxooxolan-3-yl)oxy]butane-2-sulfonate has a molecular weight of 365.29 g/mol, XLogP of -1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxo-1,4-bis[(2-oxooxolan-3-yl)oxy]butane-2-sulfonate is sourced from PubChem (CID 140586094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).