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

C16H8ClNO5S — CID 21439877

IUPAC8-chloro-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)c1c(Cl)cccc1-3
InChIInChI=1S/C16H8ClNO5S/c17-8-3-1-2-7-13-12(24(22,23)15(7)8)5-4-9-14(13)11(19)6-10(18-9)16(20)21/h1-6H,(H,18,19)(H,20,21)
InChIKeyDTSODUXPUAHUGN-UHFFFAOYSA-N
MW361.76 g/mol
LogP2.69
Rot. Bonds1

About 8-chloro-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid

8-chloro-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid (PubChem CID 21439877) has the molecular formula C16H8ClNO5S and a molecular weight of 361.76 g/mol. Its IUPAC name is 8-chloro-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid
PubChem CID21439877
Molecular FormulaC16H8ClNO5S
Molecular Weight361.76 g/mol
Exact Mass360.98
IUPAC Name8-chloro-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)c1c(Cl)cccc1-3
InChIInChI=1S/C16H8ClNO5S/c17-8-3-1-2-7-13-12(24(22,23)15(7)8)5-4-9-14(13)11(19)6-10(18-9)16(20)21/h1-6H,(H,18,19)(H,20,21)
InChIKeyDTSODUXPUAHUGN-UHFFFAOYSA-N
XLogP2.69
TPSA104.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid?
The IUPAC name of 8-chloro-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid (CID 21439877) is 8-chloro-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-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)c1c(Cl)cccc1-3.
What is the InChIKey of 8-chloro-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid?
The InChIKey is DTSODUXPUAHUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClNO5S/c17-8-3-1-2-7-13-12(24(22,23)15(7)8)5-4-9-14(13)11(19)6-10(18-9)16(20)21/h1-6H,(H,18,19)(H,20,21).
What are the key properties of 8-chloro-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid?
8-chloro-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid has a molecular weight of 361.76 g/mol, XLogP of 2.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,7,7-trioxo-4H-[1]benzothiolo[3,2-f]quinoline-3-carboxylic acid is sourced from PubChem (CID 21439877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).