10-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid

C16H8BrNO5S — CID 90672231

IUPAC10-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c3c(ccc2[nH]1)S(=O)(=O)c1ccc(Br)cc1-3
InChIInChI=1S/C16H8BrNO5S/c17-7-1-3-12-8(5-7)14-13(24(12,22)23)4-2-9-15(14)11(19)6-10(18-9)16(20)21/h1-6H,(H,18,19)(H,20,21)
InChIKeyOBMXCLQCQUFDQJ-UHFFFAOYSA-N
MW406.21 g/mol
LogP2.80
Rot. Bonds1

About 10-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid

10-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid (PubChem CID 90672231) has the molecular formula C16H8BrNO5S and a molecular weight of 406.21 g/mol. Its IUPAC name is 10-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name10-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid
PubChem CID90672231
Molecular FormulaC16H8BrNO5S
Molecular Weight406.21 g/mol
Exact Mass404.93
IUPAC Name10-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c3c(ccc2[nH]1)S(=O)(=O)c1ccc(Br)cc1-3
InChIInChI=1S/C16H8BrNO5S/c17-7-1-3-12-8(5-7)14-13(24(12,22)23)4-2-9-15(14)11(19)6-10(18-9)16(20)21/h1-6H,(H,18,19)(H,20,21)
InChIKeyOBMXCLQCQUFDQJ-UHFFFAOYSA-N
XLogP2.80
TPSA104.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.21
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid?
The IUPAC name of 10-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid (CID 90672231) is 10-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid.
What is the SMILES notation for 10-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid?
The canonical SMILES for 10-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid is O=C(O)c1cc(=O)c2c3c(ccc2[nH]1)S(=O)(=O)c1ccc(Br)cc1-3.
What is the InChIKey of 10-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid?
The InChIKey is OBMXCLQCQUFDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrNO5S/c17-7-1-3-12-8(5-7)14-13(24(12,22)23)4-2-9-15(14)11(19)6-10(18-9)16(20)21/h1-6H,(H,18,19)(H,20,21).
What are the key properties of 10-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid?
10-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid has a molecular weight of 406.21 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid is sourced from PubChem (CID 90672231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).