6-bromo-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide

C8H7BrO3S — CID 131168112

IUPAC6-bromo-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESO=S1(=O)CCOc2ccc(Br)cc21
InChIInChI=1S/C8H7BrO3S/c9-6-1-2-7-8(5-6)13(10,11)4-3-12-7/h1-2,5H,3-4H2
InChIKeyBLDXBFTVZOVDRV-UHFFFAOYSA-N
MW263.11 g/mol
LogP1.62
Rot. Bonds

About 6-bromo-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide

6-bromo-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (PubChem CID 131168112) has the molecular formula C8H7BrO3S and a molecular weight of 263.11 g/mol. Its IUPAC name is 6-bromo-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.

Molecular Properties

Compound Name6-bromo-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
PubChem CID131168112
Molecular FormulaC8H7BrO3S
Molecular Weight263.11 g/mol
Exact Mass261.93
IUPAC Name6-bromo-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESO=S1(=O)CCOc2ccc(Br)cc21
InChIInChI=1S/C8H7BrO3S/c9-6-1-2-7-8(5-6)13(10,11)4-3-12-7/h1-2,5H,3-4H2
InChIKeyBLDXBFTVZOVDRV-UHFFFAOYSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The IUPAC name of 6-bromo-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (CID 131168112) is 6-bromo-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.
What is the SMILES notation for 6-bromo-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The canonical SMILES for 6-bromo-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is O=S1(=O)CCOc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The InChIKey is BLDXBFTVZOVDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3S/c9-6-1-2-7-8(5-6)13(10,11)4-3-12-7/h1-2,5H,3-4H2.
What are the key properties of 6-bromo-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
6-bromo-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide has a molecular weight of 263.11 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is sourced from PubChem (CID 131168112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).