3-bromophenoxathiine 10,10-dioxide

C12H7BrO3S — CID 10804948

IUPAC3-bromophenoxathiine 10,10-dioxide
SMILESO=S1(=O)c2ccccc2Oc2cc(Br)ccc21
InChIInChI=1S/C12H7BrO3S/c13-8-5-6-12-10(7-8)16-9-3-1-2-4-11(9)17(12,14)15/h1-7H
InChIKeyARAMVZVGYFTNIZ-UHFFFAOYSA-N
MW311.16 g/mol
LogP3.39
Rot. Bonds

About 3-bromophenoxathiine 10,10-dioxide

3-bromophenoxathiine 10,10-dioxide (PubChem CID 10804948) has the molecular formula C12H7BrO3S and a molecular weight of 311.16 g/mol. Its IUPAC name is 3-bromophenoxathiine 10,10-dioxide.

Molecular Properties

Compound Name3-bromophenoxathiine 10,10-dioxide
PubChem CID10804948
Molecular FormulaC12H7BrO3S
Molecular Weight311.16 g/mol
Exact Mass309.93
IUPAC Name3-bromophenoxathiine 10,10-dioxide
SMILESO=S1(=O)c2ccccc2Oc2cc(Br)ccc21
InChIInChI=1S/C12H7BrO3S/c13-8-5-6-12-10(7-8)16-9-3-1-2-4-11(9)17(12,14)15/h1-7H
InChIKeyARAMVZVGYFTNIZ-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 3-bromophenoxathiine 10,10-dioxide?
The IUPAC name of 3-bromophenoxathiine 10,10-dioxide (CID 10804948) is 3-bromophenoxathiine 10,10-dioxide.
What is the SMILES notation for 3-bromophenoxathiine 10,10-dioxide?
The canonical SMILES for 3-bromophenoxathiine 10,10-dioxide is O=S1(=O)c2ccccc2Oc2cc(Br)ccc21.
What is the InChIKey of 3-bromophenoxathiine 10,10-dioxide?
The InChIKey is ARAMVZVGYFTNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrO3S/c13-8-5-6-12-10(7-8)16-9-3-1-2-4-11(9)17(12,14)15/h1-7H.
What are the key properties of 3-bromophenoxathiine 10,10-dioxide?
3-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 3-bromophenoxathiine 10,10-dioxide is sourced from PubChem (CID 10804948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).