sodium 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylate

C11H3NaO4S2 — CID 58616961

IUPACsodium 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylate
SMILESO=C([O-])c1cc2c(s1)C(=O)c1sccc1C2=O.[Na+]
InChIInChI=1S/C11H4O4S2.Na/c12-7-4-1-2-16-9(4)8(13)10-5(7)3-6(17-10)11(14)15;/h1-3H,(H,14,15);/q;+1/p-1
InChIKeyNVWNJFIAZVPHHQ-UHFFFAOYSA-M
MW286.26 g/mol
LogP-2.05
Rot. Bonds1

About sodium 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylate

sodium 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylate (PubChem CID 58616961) has the molecular formula C11H3NaO4S2 and a molecular weight of 286.26 g/mol. Its IUPAC name is sodium 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Namesodium 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylate
PubChem CID58616961
Molecular FormulaC11H3NaO4S2
Molecular Weight286.26 g/mol
Exact Mass285.94
IUPAC Namesodium 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylate
SMILESO=C([O-])c1cc2c(s1)C(=O)c1sccc1C2=O.[Na+]
InChIInChI=1S/C11H4O4S2.Na/c12-7-4-1-2-16-9(4)8(13)10-5(7)3-6(17-10)11(14)15;/h1-3H,(H,14,15);/q;+1/p-1
InChIKeyNVWNJFIAZVPHHQ-UHFFFAOYSA-M
XLogP-2.05
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 5-2.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-[(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)methoxy]-4-oxobutanoate
CID 58616966
ethane;propane;thieno[3,2-f][1]benzothiole-4,8-dione
CID 143843331
2-(4,8-dioxothieno[3,2-f][1]benzothiol-2-yl)ethyl acetate
CID 70208757
4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylic acid;methane;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[3,2-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride
CID 159613151
8-(4-oxothieno[3,2-f][1]benzothiol-8-ylidene)thieno[3,2-f][1]benzothiol-4-one
CID 101406491
2-ethenylthieno[2,3-f][1]benzothiole-4,8-dione
CID 122220116
4,8-dioxothieno[2,3-f][1]benzothiole-2-carboxylic acid;propan-2-yl 2-aminoacetate;propan-2-yl 2-[(4,8-dioxothieno[2,3-f][1]benzothiole-2-carbonyl)amino]acetate;hydrochloride
CID 159933495
2-acetyl-8-hydroxybenzo[f][1]benzothiole-4,9-dione
CID 118707727
5-(hydroxymethylidene)cyclopenta[b]thiophene-4,6-dione
CID 74020651
8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylic acid
CID 118707762
bis(2-iodothiophen-3-yl)methanone;3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
CID 158145052
sodium thiophene-2-carboxylate
CID 23672340

Frequently Asked Questions

What is the IUPAC name of sodium 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylate?
The IUPAC name of sodium 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylate (CID 58616961) is sodium 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylate.
What is the SMILES notation for sodium 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylate?
The canonical SMILES for sodium 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylate is O=C([O-])c1cc2c(s1)C(=O)c1sccc1C2=O.[Na+].
What is the InChIKey of sodium 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylate?
The InChIKey is NVWNJFIAZVPHHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H4O4S2.Na/c12-7-4-1-2-16-9(4)8(13)10-5(7)3-6(17-10)11(14)15;/h1-3H,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylate?
sodium 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylate has a molecular weight of 286.26 g/mol, XLogP of -2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,8-dioxothieno[3,2-f][1]benzothiole-2-carboxylate is sourced from PubChem (CID 58616961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).