3-bromo-2-phenyl-1-benzothiophene 1,1-dioxide

C14H9BrO2S — CID 16638462

IUPAC3-bromo-2-phenyl-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C(c2ccccc2)=C(Br)c2ccccc21
InChIInChI=1S/C14H9BrO2S/c15-13-11-8-4-5-9-12(11)18(16,17)14(13)10-6-2-1-3-7-10/h1-9H
InChIKeyBPQCSWLTGHIFLI-UHFFFAOYSA-N
MW321.19 g/mol
LogP3.69
Rot. Bonds1

About 3-bromo-2-phenyl-1-benzothiophene 1,1-dioxide

3-bromo-2-phenyl-1-benzothiophene 1,1-dioxide (PubChem CID 16638462) has the molecular formula C14H9BrO2S and a molecular weight of 321.19 g/mol. Its IUPAC name is 3-bromo-2-phenyl-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-bromo-2-phenyl-1-benzothiophene 1,1-dioxide
PubChem CID16638462
Molecular FormulaC14H9BrO2S
Molecular Weight321.19 g/mol
Exact Mass319.95
IUPAC Name3-bromo-2-phenyl-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C(c2ccccc2)=C(Br)c2ccccc21
InChIInChI=1S/C14H9BrO2S/c15-13-11-8-4-5-9-12(11)18(16,17)14(13)10-6-2-1-3-7-10/h1-9H
InChIKeyBPQCSWLTGHIFLI-UHFFFAOYSA-N
XLogP3.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-phenyl-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-bromo-2-phenyl-1-benzothiophene 1,1-dioxide (CID 16638462) is 3-bromo-2-phenyl-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-bromo-2-phenyl-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-bromo-2-phenyl-1-benzothiophene 1,1-dioxide is O=S1(=O)C(c2ccccc2)=C(Br)c2ccccc21.
What is the InChIKey of 3-bromo-2-phenyl-1-benzothiophene 1,1-dioxide?
The InChIKey is BPQCSWLTGHIFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrO2S/c15-13-11-8-4-5-9-12(11)18(16,17)14(13)10-6-2-1-3-7-10/h1-9H.
What are the key properties of 3-bromo-2-phenyl-1-benzothiophene 1,1-dioxide?
3-bromo-2-phenyl-1-benzothiophene 1,1-dioxide has a molecular weight of 321.19 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-phenyl-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 16638462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).