2-benzoyl-8-bromobenzo[f][1]benzothiole-4,9-dione

C19H9BrO3S — CID 127038231

IUPAC2-benzoyl-8-bromobenzo[f][1]benzothiole-4,9-dione
SMILESO=C(c1ccccc1)c1cc2c(s1)C(=O)c1c(Br)cccc1C2=O
InChIInChI=1S/C19H9BrO3S/c20-13-8-4-7-11-15(13)18(23)19-12(17(11)22)9-14(24-19)16(21)10-5-2-1-3-6-10/h1-9H
InChIKeyUXARXECEPYCBGB-UHFFFAOYSA-N
MW397.25 g/mol
LogP4.52
Rot. Bonds2

About 2-benzoyl-8-bromobenzo[f][1]benzothiole-4,9-dione

2-benzoyl-8-bromobenzo[f][1]benzothiole-4,9-dione (PubChem CID 127038231) has the molecular formula C19H9BrO3S and a molecular weight of 397.25 g/mol. Its IUPAC name is 2-benzoyl-8-bromobenzo[f][1]benzothiole-4,9-dione.

Molecular Properties

Compound Name2-benzoyl-8-bromobenzo[f][1]benzothiole-4,9-dione
PubChem CID127038231
Molecular FormulaC19H9BrO3S
Molecular Weight397.25 g/mol
Exact Mass395.95
IUPAC Name2-benzoyl-8-bromobenzo[f][1]benzothiole-4,9-dione
SMILESO=C(c1ccccc1)c1cc2c(s1)C(=O)c1c(Br)cccc1C2=O
InChIInChI=1S/C19H9BrO3S/c20-13-8-4-7-11-15(13)18(23)19-12(17(11)22)9-14(24-19)16(21)10-5-2-1-3-6-10/h1-9H
InChIKeyUXARXECEPYCBGB-UHFFFAOYSA-N
XLogP4.52
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-8-bromobenzo[f][1]benzothiole-4,9-dione?
The IUPAC name of 2-benzoyl-8-bromobenzo[f][1]benzothiole-4,9-dione (CID 127038231) is 2-benzoyl-8-bromobenzo[f][1]benzothiole-4,9-dione.
What is the SMILES notation for 2-benzoyl-8-bromobenzo[f][1]benzothiole-4,9-dione?
The canonical SMILES for 2-benzoyl-8-bromobenzo[f][1]benzothiole-4,9-dione is O=C(c1ccccc1)c1cc2c(s1)C(=O)c1c(Br)cccc1C2=O.
What is the InChIKey of 2-benzoyl-8-bromobenzo[f][1]benzothiole-4,9-dione?
The InChIKey is UXARXECEPYCBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9BrO3S/c20-13-8-4-7-11-15(13)18(23)19-12(17(11)22)9-14(24-19)16(21)10-5-2-1-3-6-10/h1-9H.
What are the key properties of 2-benzoyl-8-bromobenzo[f][1]benzothiole-4,9-dione?
2-benzoyl-8-bromobenzo[f][1]benzothiole-4,9-dione has a molecular weight of 397.25 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-8-bromobenzo[f][1]benzothiole-4,9-dione is sourced from PubChem (CID 127038231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).