6-tert-butyl-8-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide

C12H12F3NO3S — CID 23342892

IUPAC6-tert-butyl-8-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCC(C)(C)c1cc2c(c(C(F)(F)F)c1)OS(=O)(=O)N=C2
InChIInChI=1S/C12H12F3NO3S/c1-11(2,3)8-4-7-6-16-20(17,18)19-10(7)9(5-8)12(13,14)15/h4-6H,1-3H3
InChIKeyITVKUJGDVMHLRG-UHFFFAOYSA-N
MW307.29 g/mol
LogP3.06
Rot. Bonds

About 6-tert-butyl-8-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide

6-tert-butyl-8-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide (PubChem CID 23342892) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is 6-tert-butyl-8-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name6-tert-butyl-8-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide
PubChem CID23342892
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name6-tert-butyl-8-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCC(C)(C)c1cc2c(c(C(F)(F)F)c1)OS(=O)(=O)N=C2
InChIInChI=1S/C12H12F3NO3S/c1-11(2,3)8-4-7-6-16-20(17,18)19-10(7)9(5-8)12(13,14)15/h4-6H,1-3H3
InChIKeyITVKUJGDVMHLRG-UHFFFAOYSA-N
XLogP3.06
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of 6-tert-butyl-8-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide (CID 23342892) is 6-tert-butyl-8-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 6-tert-butyl-8-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 6-tert-butyl-8-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide is CC(C)(C)c1cc2c(c(C(F)(F)F)c1)OS(=O)(=O)N=C2.
What is the InChIKey of 6-tert-butyl-8-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is ITVKUJGDVMHLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c1-11(2,3)8-4-7-6-16-20(17,18)19-10(7)9(5-8)12(13,14)15/h4-6H,1-3H3.
What are the key properties of 6-tert-butyl-8-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide?
6-tert-butyl-8-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide has a molecular weight of 307.29 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 23342892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).