sodium 4-[(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)methoxy]-4-oxobutanoate

C15H9NaO6S2 — CID 58616966

IUPACsodium 4-[(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)methoxy]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)OCc1cc2c(s1)C(=O)c1sccc1C2=O.[Na+]
InChIInChI=1S/C15H10O6S2.Na/c16-10(17)1-2-11(18)21-6-7-5-9-12(19)8-3-4-22-14(8)13(20)15(9)23-7;/h3-5H,1-2,6H2,(H,16,17);/q;+1/p-1
InChIKeyPRISFLCLDRCQJJ-UHFFFAOYSA-M
MW372.36 g/mol
LogP-1.84
Rot. Bonds5

About sodium 4-[(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)methoxy]-4-oxobutanoate

sodium 4-[(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)methoxy]-4-oxobutanoate (PubChem CID 58616966) has the molecular formula C15H9NaO6S2 and a molecular weight of 372.36 g/mol. Its IUPAC name is sodium 4-[(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)methoxy]-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-[(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)methoxy]-4-oxobutanoate
PubChem CID58616966
Molecular FormulaC15H9NaO6S2
Molecular Weight372.36 g/mol
Exact Mass371.97
IUPAC Namesodium 4-[(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)methoxy]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)OCc1cc2c(s1)C(=O)c1sccc1C2=O.[Na+]
InChIInChI=1S/C15H10O6S2.Na/c16-10(17)1-2-11(18)21-6-7-5-9-12(19)8-3-4-22-14(8)13(20)15(9)23-7;/h3-5H,1-2,6H2,(H,16,17);/q;+1/p-1
InChIKeyPRISFLCLDRCQJJ-UHFFFAOYSA-M
XLogP-1.84
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 5-1.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)methoxy]-4-oxobutanoate?
The IUPAC name of sodium 4-[(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)methoxy]-4-oxobutanoate (CID 58616966) is sodium 4-[(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)methoxy]-4-oxobutanoate.
What is the SMILES notation for sodium 4-[(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)methoxy]-4-oxobutanoate?
The canonical SMILES for sodium 4-[(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)methoxy]-4-oxobutanoate is O=C([O-])CCC(=O)OCc1cc2c(s1)C(=O)c1sccc1C2=O.[Na+].
What is the InChIKey of sodium 4-[(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)methoxy]-4-oxobutanoate?
The InChIKey is PRISFLCLDRCQJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H10O6S2.Na/c16-10(17)1-2-11(18)21-6-7-5-9-12(19)8-3-4-22-14(8)13(20)15(9)23-7;/h3-5H,1-2,6H2,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 4-[(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)methoxy]-4-oxobutanoate?
sodium 4-[(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)methoxy]-4-oxobutanoate has a molecular weight of 372.36 g/mol, XLogP of -1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)methoxy]-4-oxobutanoate is sourced from PubChem (CID 58616966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).