4-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide

C8H4F3NO3S — CID 21468630

IUPAC4-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)N=C(C(F)(F)F)c2ccccc2O1
InChIInChI=1S/C8H4F3NO3S/c9-8(10,11)7-5-3-1-2-4-6(5)15-16(13,14)12-7/h1-4H
InChIKeyQUHWULUFRMAPPH-UHFFFAOYSA-N
MW251.19 g/mol
LogP1.68
Rot. Bonds

About 4-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide

4-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide (PubChem CID 21468630) has the molecular formula C8H4F3NO3S and a molecular weight of 251.19 g/mol. Its IUPAC name is 4-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name4-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide
PubChem CID21468630
Molecular FormulaC8H4F3NO3S
Molecular Weight251.19 g/mol
Exact Mass250.99
IUPAC Name4-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)N=C(C(F)(F)F)c2ccccc2O1
InChIInChI=1S/C8H4F3NO3S/c9-8(10,11)7-5-3-1-2-4-6(5)15-16(13,14)12-7/h1-4H
InChIKeyQUHWULUFRMAPPH-UHFFFAOYSA-N
XLogP1.68
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of 4-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide (CID 21468630) is 4-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 4-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 4-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide is O=S1(=O)N=C(C(F)(F)F)c2ccccc2O1.
What is the InChIKey of 4-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is QUHWULUFRMAPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO3S/c9-8(10,11)7-5-3-1-2-4-6(5)15-16(13,14)12-7/h1-4H.
What are the key properties of 4-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide?
4-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide has a molecular weight of 251.19 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 21468630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).