8-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

C14H13NO3S — CID 155663994

IUPAC8-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCc1ccc(-c2cccc3c2OS(=O)(=O)NC3)cc1
InChIInChI=1S/C14H13NO3S/c1-10-5-7-11(8-6-10)13-4-2-3-12-9-15-19(16,17)18-14(12)13/h2-8,15H,9H2,1H3
InChIKeyJJGQBLSSYJPETJ-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.39
Rot. Bonds1

About 8-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

8-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (PubChem CID 155663994) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 8-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name8-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
PubChem CID155663994
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name8-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCc1ccc(-c2cccc3c2OS(=O)(=O)NC3)cc1
InChIInChI=1S/C14H13NO3S/c1-10-5-7-11(8-6-10)13-4-2-3-12-9-15-19(16,17)18-14(12)13/h2-8,15H,9H2,1H3
InChIKeyJJGQBLSSYJPETJ-UHFFFAOYSA-N
XLogP2.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of 8-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (CID 155663994) is 8-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 8-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 8-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is Cc1ccc(-c2cccc3c2OS(=O)(=O)NC3)cc1.
What is the InChIKey of 8-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is JJGQBLSSYJPETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-10-5-7-11(8-6-10)13-4-2-3-12-9-15-19(16,17)18-14(12)13/h2-8,15H,9H2,1H3.
What are the key properties of 8-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
8-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide has a molecular weight of 275.33 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 155663994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).