1-bromophenoxathiine 10,10-dioxide

C12H7BrO3S — CID 628286

IUPAC1-bromophenoxathiine 10,10-dioxide
SMILESO=S1(=O)c2ccccc2Oc2cccc(Br)c21
InChIInChI=1S/C12H7BrO3S/c13-8-4-3-6-10-12(8)17(14,15)11-7-2-1-5-9(11)16-10/h1-7H
InChIKeyAQQYAUYICONMJU-UHFFFAOYSA-N
MW311.16 g/mol
LogP3.39
Rot. Bonds

About 1-bromophenoxathiine 10,10-dioxide

1-bromophenoxathiine 10,10-dioxide (PubChem CID 628286) has the molecular formula C12H7BrO3S and a molecular weight of 311.16 g/mol. Its IUPAC name is 1-bromophenoxathiine 10,10-dioxide.

Molecular Properties

Compound Name1-bromophenoxathiine 10,10-dioxide
PubChem CID628286
Molecular FormulaC12H7BrO3S
Molecular Weight311.16 g/mol
Exact Mass309.93
IUPAC Name1-bromophenoxathiine 10,10-dioxide
SMILESO=S1(=O)c2ccccc2Oc2cccc(Br)c21
InChIInChI=1S/C12H7BrO3S/c13-8-4-3-6-10-12(8)17(14,15)11-7-2-1-5-9(11)16-10/h1-7H
InChIKeyAQQYAUYICONMJU-UHFFFAOYSA-N
XLogP3.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-bromophenoxathiine 10,10-dioxide?
The IUPAC name of 1-bromophenoxathiine 10,10-dioxide (CID 628286) is 1-bromophenoxathiine 10,10-dioxide.
What is the SMILES notation for 1-bromophenoxathiine 10,10-dioxide?
The canonical SMILES for 1-bromophenoxathiine 10,10-dioxide is O=S1(=O)c2ccccc2Oc2cccc(Br)c21.
What is the InChIKey of 1-bromophenoxathiine 10,10-dioxide?
The InChIKey is AQQYAUYICONMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrO3S/c13-8-4-3-6-10-12(8)17(14,15)11-7-2-1-5-9(11)16-10/h1-7H.
What are the key properties of 1-bromophenoxathiine 10,10-dioxide?
1-bromophenoxathiine 10,10-dioxide has a molecular weight of 311.16 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromophenoxathiine 10,10-dioxide is sourced from PubChem (CID 628286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).