sodium 3-(disulfanyl)-4-[[5-(disulfanyl)-4,7-dioxo-1,3,2-dioxastibepan-2-yl]oxy]-4-oxobutanoate

C8H8NaO8S4Sb — CID 140999058

IUPACsodium 3-(disulfanyl)-4-[[5-(disulfanyl)-4,7-dioxo-1,3,2-dioxastibepan-2-yl]oxy]-4-oxobutanoate
SMILESO=C([O-])CC(SS)C(=O)O[Sb]1OC(=O)CC(SS)C(=O)O1.[Na+]
InChIInChI=1S/2C4H6O4S2.Na.Sb/c2*5-3(6)1-2(10-9)4(7)8;;/h2*2,9H,1H2,(H,5,6)(H,7,8);;/q;;+1;+3/p-4
InChIKeyHWYHBKNJXAGFMV-UHFFFAOYSA-J
MW505.16 g/mol
LogP-3.96
Rot. Bonds6

About sodium 3-(disulfanyl)-4-[[5-(disulfanyl)-4,7-dioxo-1,3,2-dioxastibepan-2-yl]oxy]-4-oxobutanoate

sodium 3-(disulfanyl)-4-[[5-(disulfanyl)-4,7-dioxo-1,3,2-dioxastibepan-2-yl]oxy]-4-oxobutanoate (PubChem CID 140999058) has the molecular formula C8H8NaO8S4Sb and a molecular weight of 505.16 g/mol. Its IUPAC name is sodium 3-(disulfanyl)-4-[[5-(disulfanyl)-4,7-dioxo-1,3,2-dioxastibepan-2-yl]oxy]-4-oxobutanoate.

Molecular Properties

Compound Namesodium 3-(disulfanyl)-4-[[5-(disulfanyl)-4,7-dioxo-1,3,2-dioxastibepan-2-yl]oxy]-4-oxobutanoate
PubChem CID140999058
Molecular FormulaC8H8NaO8S4Sb
Molecular Weight505.16 g/mol
Exact Mass503.80
IUPAC Namesodium 3-(disulfanyl)-4-[[5-(disulfanyl)-4,7-dioxo-1,3,2-dioxastibepan-2-yl]oxy]-4-oxobutanoate
SMILESO=C([O-])CC(SS)C(=O)O[Sb]1OC(=O)CC(SS)C(=O)O1.[Na+]
InChIInChI=1S/2C4H6O4S2.Na.Sb/c2*5-3(6)1-2(10-9)4(7)8;;/h2*2,9H,1H2,(H,5,6)(H,7,8);;/q;;+1;+3/p-4
InChIKeyHWYHBKNJXAGFMV-UHFFFAOYSA-J
XLogP-3.96
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.16
LogP ≤ 5-3.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(disulfanyl)-4-[[5-(disulfanyl)-4,7-dioxo-1,3,2-dioxastibepan-2-yl]oxy]-4-oxobutanoate?
The IUPAC name of sodium 3-(disulfanyl)-4-[[5-(disulfanyl)-4,7-dioxo-1,3,2-dioxastibepan-2-yl]oxy]-4-oxobutanoate (CID 140999058) is sodium 3-(disulfanyl)-4-[[5-(disulfanyl)-4,7-dioxo-1,3,2-dioxastibepan-2-yl]oxy]-4-oxobutanoate.
What is the SMILES notation for sodium 3-(disulfanyl)-4-[[5-(disulfanyl)-4,7-dioxo-1,3,2-dioxastibepan-2-yl]oxy]-4-oxobutanoate?
The canonical SMILES for sodium 3-(disulfanyl)-4-[[5-(disulfanyl)-4,7-dioxo-1,3,2-dioxastibepan-2-yl]oxy]-4-oxobutanoate is O=C([O-])CC(SS)C(=O)O[Sb]1OC(=O)CC(SS)C(=O)O1.[Na+].
What is the InChIKey of sodium 3-(disulfanyl)-4-[[5-(disulfanyl)-4,7-dioxo-1,3,2-dioxastibepan-2-yl]oxy]-4-oxobutanoate?
The InChIKey is HWYHBKNJXAGFMV-UHFFFAOYSA-J. The full InChI is InChI=1S/2C4H6O4S2.Na.Sb/c2*5-3(6)1-2(10-9)4(7)8;;/h2*2,9H,1H2,(H,5,6)(H,7,8);;/q;;+1;+3/p-4.
What are the key properties of sodium 3-(disulfanyl)-4-[[5-(disulfanyl)-4,7-dioxo-1,3,2-dioxastibepan-2-yl]oxy]-4-oxobutanoate?
sodium 3-(disulfanyl)-4-[[5-(disulfanyl)-4,7-dioxo-1,3,2-dioxastibepan-2-yl]oxy]-4-oxobutanoate has a molecular weight of 505.16 g/mol, XLogP of -3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(disulfanyl)-4-[[5-(disulfanyl)-4,7-dioxo-1,3,2-dioxastibepan-2-yl]oxy]-4-oxobutanoate is sourced from PubChem (CID 140999058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).