[1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid

C16H8O4S2 — CID 58150677

IUPAC[1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)sc1c3ccc(C(=O)O)cc3sc21
InChIInChI=1S/C16H8O4S2/c17-15(18)7-1-3-9-11(5-7)21-14-10-4-2-8(16(19)20)6-12(10)22-13(9)14/h1-6H,(H,17,18)(H,19,20)
InChIKeyPDVQQWQSJAFOIJ-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.67
Rot. Bonds2

About [1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid

[1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid (PubChem CID 58150677) has the molecular formula C16H8O4S2 and a molecular weight of 328.37 g/mol. Its IUPAC name is [1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid.

Molecular Properties

Compound Name[1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid
PubChem CID58150677
Molecular FormulaC16H8O4S2
Molecular Weight328.37 g/mol
Exact Mass327.99
IUPAC Name[1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)sc1c3ccc(C(=O)O)cc3sc21
InChIInChI=1S/C16H8O4S2/c17-15(18)7-1-3-9-11(5-7)21-14-10-4-2-8(16(19)20)6-12(10)22-13(9)14/h1-6H,(H,17,18)(H,19,20)
InChIKeyPDVQQWQSJAFOIJ-UHFFFAOYSA-N
XLogP4.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-(6-carboxynaphthalen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]naphthalene-2-carboxylic acid
CID 58150710
dibenzothiophene-2,8-dicarboxylic acid
CID 4739374
7-methyl-9-oxothioxanthene-3-carboxylic acid chloride
CID 86587294
4-oxo-2-pyridin-2-yl-1,3-benzothiazine-7-carboxylic acid
CID 22939340
5-oxo-20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9,11,13(21),14(19),15,17-nonaene-17-carboxylic acid
CID 87174504
7-(2-hydroxyethylamino)-9-oxothioxanthene-3-carboxylic acid
CID 10567335
2,3-dimethyl-1-benzothiophene-5-carboxylic acid
CID 130925485
oxophosphane;terephthalic acid
CID 175391404
terephthalic acid
CID 160582437
2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid
CID 131000489
2-bromo-1-[7-(2-bromoacetyl)dibenzothiophen-3-yl]ethanone
CID 59610318
[6-(4-fluorobenzoyl)dibenzothiophen-3-yl]-(4-fluorophenyl)methanone
CID 139628900

Frequently Asked Questions

What is the IUPAC name of [1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid?
The IUPAC name of [1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid (CID 58150677) is [1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid.
What is the SMILES notation for [1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid?
The canonical SMILES for [1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid is O=C(O)c1ccc2c(c1)sc1c3ccc(C(=O)O)cc3sc21.
What is the InChIKey of [1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid?
The InChIKey is PDVQQWQSJAFOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8O4S2/c17-15(18)7-1-3-9-11(5-7)21-14-10-4-2-8(16(19)20)6-12(10)22-13(9)14/h1-6H,(H,17,18)(H,19,20).
What are the key properties of [1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid?
[1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 4.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid is sourced from PubChem (CID 58150677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).