6-bromo-8-fluoro-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

C7H5BrFNO3S — CID 166172796

IUPAC6-bromo-8-fluoro-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)NCc2cc(Br)cc(F)c2O1
InChIInChI=1S/C7H5BrFNO3S/c8-5-1-4-3-10-14(11,12)13-7(4)6(9)2-5/h1-2,10H,3H2
InChIKeyGPYDSIWKJHVBSE-UHFFFAOYSA-N
MW282.09 g/mol
LogP1.32
Rot. Bonds

About 6-bromo-8-fluoro-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

6-bromo-8-fluoro-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (PubChem CID 166172796) has the molecular formula C7H5BrFNO3S and a molecular weight of 282.09 g/mol. Its IUPAC name is 6-bromo-8-fluoro-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name6-bromo-8-fluoro-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
PubChem CID166172796
Molecular FormulaC7H5BrFNO3S
Molecular Weight282.09 g/mol
Exact Mass280.92
IUPAC Name6-bromo-8-fluoro-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)NCc2cc(Br)cc(F)c2O1
InChIInChI=1S/C7H5BrFNO3S/c8-5-1-4-3-10-14(11,12)13-7(4)6(9)2-5/h1-2,10H,3H2
InChIKeyGPYDSIWKJHVBSE-UHFFFAOYSA-N
XLogP1.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-fluoro-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of 6-bromo-8-fluoro-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (CID 166172796) is 6-bromo-8-fluoro-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 6-bromo-8-fluoro-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 6-bromo-8-fluoro-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is O=S1(=O)NCc2cc(Br)cc(F)c2O1.
What is the InChIKey of 6-bromo-8-fluoro-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is GPYDSIWKJHVBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO3S/c8-5-1-4-3-10-14(11,12)13-7(4)6(9)2-5/h1-2,10H,3H2.
What are the key properties of 6-bromo-8-fluoro-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
6-bromo-8-fluoro-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide has a molecular weight of 282.09 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-fluoro-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 166172796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).