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

C16H9NO5S — CID 90672229

IUPAC1,11,11-trioxo-4H-[1]benzothiolo[2,3-f]quinoline-3-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c3c(ccc2[nH]1)-c1ccccc1S3(=O)=O
InChIInChI=1S/C16H9NO5S/c18-12-7-11(16(19)20)17-10-6-5-9-8-3-1-2-4-13(8)23(21,22)15(9)14(10)12/h1-7H,(H,17,18)(H,19,20)
InChIKeyKLXDGFDGNPNBHZ-UHFFFAOYSA-N
MW327.32 g/mol
LogP2.04
Rot. Bonds1

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

1,11,11-trioxo-4H-[1]benzothiolo[2,3-f]quinoline-3-carboxylic acid (PubChem CID 90672229) has the molecular formula C16H9NO5S and a molecular weight of 327.32 g/mol. Its IUPAC name is 1,11,11-trioxo-4H-[1]benzothiolo[2,3-f]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1,11,11-trioxo-4H-[1]benzothiolo[2,3-f]quinoline-3-carboxylic acid
PubChem CID90672229
Molecular FormulaC16H9NO5S
Molecular Weight327.32 g/mol
Exact Mass327.02
IUPAC Name1,11,11-trioxo-4H-[1]benzothiolo[2,3-f]quinoline-3-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c3c(ccc2[nH]1)-c1ccccc1S3(=O)=O
InChIInChI=1S/C16H9NO5S/c18-12-7-11(16(19)20)17-10-6-5-9-8-3-1-2-4-13(8)23(21,22)15(9)14(10)12/h1-7H,(H,17,18)(H,19,20)
InChIKeyKLXDGFDGNPNBHZ-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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Frequently Asked Questions

What is the IUPAC name of 1,11,11-trioxo-4H-[1]benzothiolo[2,3-f]quinoline-3-carboxylic acid?
The IUPAC name of 1,11,11-trioxo-4H-[1]benzothiolo[2,3-f]quinoline-3-carboxylic acid (CID 90672229) is 1,11,11-trioxo-4H-[1]benzothiolo[2,3-f]quinoline-3-carboxylic acid.
What is the SMILES notation for 1,11,11-trioxo-4H-[1]benzothiolo[2,3-f]quinoline-3-carboxylic acid?
The canonical SMILES for 1,11,11-trioxo-4H-[1]benzothiolo[2,3-f]quinoline-3-carboxylic acid is O=C(O)c1cc(=O)c2c3c(ccc2[nH]1)-c1ccccc1S3(=O)=O.
What is the InChIKey of 1,11,11-trioxo-4H-[1]benzothiolo[2,3-f]quinoline-3-carboxylic acid?
The InChIKey is KLXDGFDGNPNBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO5S/c18-12-7-11(16(19)20)17-10-6-5-9-8-3-1-2-4-13(8)23(21,22)15(9)14(10)12/h1-7H,(H,17,18)(H,19,20).
What are the key properties of 1,11,11-trioxo-4H-[1]benzothiolo[2,3-f]quinoline-3-carboxylic acid?
1,11,11-trioxo-4H-[1]benzothiolo[2,3-f]quinoline-3-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 1,11,11-trioxo-4H-[1]benzothiolo[2,3-f]quinoline-3-carboxylic acid is sourced from PubChem (CID 90672229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).