1,4-dihydro-3,2λ6,1-benzoxathiazine 2,2-dioxide

C7H7NO3S — CID 59779937

IUPAC1,4-dihydro-3,2λ6,1-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)Nc2ccccc2CO1
InChIInChI=1S/C7H7NO3S/c9-12(10)8-7-4-2-1-3-6(7)5-11-12/h1-4,8H,5H2
InChIKeyLBBQIPRTKDUWTG-UHFFFAOYSA-N
MW185.20 g/mol
LogP0.87
Rot. Bonds

About 1,4-dihydro-3,2λ6,1-benzoxathiazine 2,2-dioxide

1,4-dihydro-3,2λ6,1-benzoxathiazine 2,2-dioxide (PubChem CID 59779937) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 1,4-dihydro-3,2λ6,1-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name1,4-dihydro-3,2λ6,1-benzoxathiazine 2,2-dioxide
PubChem CID59779937
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name1,4-dihydro-3,2λ6,1-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)Nc2ccccc2CO1
InChIInChI=1S/C7H7NO3S/c9-12(10)8-7-4-2-1-3-6(7)5-11-12/h1-4,8H,5H2
InChIKeyLBBQIPRTKDUWTG-UHFFFAOYSA-N
XLogP0.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydro-3,2λ6,1-benzoxathiazine 2,2-dioxide?
The IUPAC name of 1,4-dihydro-3,2λ6,1-benzoxathiazine 2,2-dioxide (CID 59779937) is 1,4-dihydro-3,2λ6,1-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 1,4-dihydro-3,2λ6,1-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 1,4-dihydro-3,2λ6,1-benzoxathiazine 2,2-dioxide is O=S1(=O)Nc2ccccc2CO1.
What is the InChIKey of 1,4-dihydro-3,2λ6,1-benzoxathiazine 2,2-dioxide?
The InChIKey is LBBQIPRTKDUWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c9-12(10)8-7-4-2-1-3-6(7)5-11-12/h1-4,8H,5H2.
What are the key properties of 1,4-dihydro-3,2λ6,1-benzoxathiazine 2,2-dioxide?
1,4-dihydro-3,2λ6,1-benzoxathiazine 2,2-dioxide has a molecular weight of 185.20 g/mol, XLogP of 0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydro-3,2λ6,1-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 59779937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).