4,11,11-trioxo-1H-[1]benzothiolo[3,2-h]quinoline-2-carboxylic acid

C16H9NO5S — CID 90672227

IUPAC4,11,11-trioxo-1H-[1]benzothiolo[3,2-h]quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2ccc3c(c2[nH]1)S(=O)(=O)c1ccccc1-3
InChIInChI=1S/C16H9NO5S/c18-12-7-11(16(19)20)17-14-10(12)6-5-9-8-3-1-2-4-13(8)23(21,22)15(9)14/h1-7H,(H,17,18)(H,19,20)
InChIKeyCXDSARGZRAPKQG-UHFFFAOYSA-N
MW327.32 g/mol
LogP2.04
Rot. Bonds1

About 4,11,11-trioxo-1H-[1]benzothiolo[3,2-h]quinoline-2-carboxylic acid

4,11,11-trioxo-1H-[1]benzothiolo[3,2-h]quinoline-2-carboxylic acid (PubChem CID 90672227) has the molecular formula C16H9NO5S and a molecular weight of 327.32 g/mol. Its IUPAC name is 4,11,11-trioxo-1H-[1]benzothiolo[3,2-h]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name4,11,11-trioxo-1H-[1]benzothiolo[3,2-h]quinoline-2-carboxylic acid
PubChem CID90672227
Molecular FormulaC16H9NO5S
Molecular Weight327.32 g/mol
Exact Mass327.02
IUPAC Name4,11,11-trioxo-1H-[1]benzothiolo[3,2-h]quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2ccc3c(c2[nH]1)S(=O)(=O)c1ccccc1-3
InChIInChI=1S/C16H9NO5S/c18-12-7-11(16(19)20)17-14-10(12)6-5-9-8-3-1-2-4-13(8)23(21,22)15(9)14/h1-7H,(H,17,18)(H,19,20)
InChIKeyCXDSARGZRAPKQG-UHFFFAOYSA-N
XLogP2.04
TPSA104.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid
CID 21439844
10-methyl-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid
CID 21439851
1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid
CID 21439853
8-methyl-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid
CID 21439863
8-chloro-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid
CID 21439877
1,7-dioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid
CID 21439858
5-chloro-4,6,6-trioxo-1H-[1]benzothiolo[2,3-g]quinoline-2-carboxylic acid
CID 53810959
4,7,7-trioxo-1H-[1]benzothiolo[2,3-h]quinoline-2-carboxylic acid
CID 90672226
1,11,11-trioxo-4H-[1]benzothiolo[2,3-f]quinoline-3-carboxylic acid
CID 90672229
4,10,10-trioxo-1H-[1]benzothiolo[3,2-g]quinoline-2-carboxylic acid
CID 90672230
10-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid
CID 90672231
10-chloro-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid
CID 90672232

Frequently Asked Questions

What is the IUPAC name of 4,11,11-trioxo-1H-[1]benzothiolo[3,2-h]quinoline-2-carboxylic acid?
The IUPAC name of 4,11,11-trioxo-1H-[1]benzothiolo[3,2-h]quinoline-2-carboxylic acid (CID 90672227) is 4,11,11-trioxo-1H-[1]benzothiolo[3,2-h]quinoline-2-carboxylic acid.
What is the SMILES notation for 4,11,11-trioxo-1H-[1]benzothiolo[3,2-h]quinoline-2-carboxylic acid?
The canonical SMILES for 4,11,11-trioxo-1H-[1]benzothiolo[3,2-h]quinoline-2-carboxylic acid is O=C(O)c1cc(=O)c2ccc3c(c2[nH]1)S(=O)(=O)c1ccccc1-3.
What is the InChIKey of 4,11,11-trioxo-1H-[1]benzothiolo[3,2-h]quinoline-2-carboxylic acid?
The InChIKey is CXDSARGZRAPKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO5S/c18-12-7-11(16(19)20)17-14-10(12)6-5-9-8-3-1-2-4-13(8)23(21,22)15(9)14/h1-7H,(H,17,18)(H,19,20).
What are the key properties of 4,11,11-trioxo-1H-[1]benzothiolo[3,2-h]quinoline-2-carboxylic acid?
4,11,11-trioxo-1H-[1]benzothiolo[3,2-h]quinoline-2-carboxylic acid has a molecular weight of 327.32 g/mol, XLogP of 2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,11-trioxo-1H-[1]benzothiolo[3,2-h]quinoline-2-carboxylic acid is sourced from PubChem (CID 90672227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).