2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3,3-dioxide

C17H24FNO3S — CID 139218765

IUPAC2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3,3-dioxide
SMILESCC(C)(C)C1N=C(c2ccc(F)cc2)S(=O)(=O)C(C(C)(C)C)O1
InChIInChI=1S/C17H24FNO3S/c1-16(2,3)14-19-13(11-7-9-12(18)10-8-11)23(20,21)15(22-14)17(4,5)6/h7-10,14-15H,1-6H3
InChIKeyGXJYPAHXXSHZPS-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.76
Rot. Bonds1

About 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3,3-dioxide

2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3,3-dioxide (PubChem CID 139218765) has the molecular formula C17H24FNO3S and a molecular weight of 341.45 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3,3-dioxide.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3,3-dioxide
PubChem CID139218765
Molecular FormulaC17H24FNO3S
Molecular Weight341.45 g/mol
Exact Mass341.15
IUPAC Name2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3,3-dioxide
SMILESCC(C)(C)C1N=C(c2ccc(F)cc2)S(=O)(=O)C(C(C)(C)C)O1
InChIInChI=1S/C17H24FNO3S/c1-16(2,3)14-19-13(11-7-9-12(18)10-8-11)23(20,21)15(22-14)17(4,5)6/h7-10,14-15H,1-6H3
InChIKeyGXJYPAHXXSHZPS-UHFFFAOYSA-N
XLogP3.76
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3,3-dioxide?
The IUPAC name of 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3,3-dioxide (CID 139218765) is 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3,3-dioxide.
What is the SMILES notation for 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3,3-dioxide?
The canonical SMILES for 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3,3-dioxide is CC(C)(C)C1N=C(c2ccc(F)cc2)S(=O)(=O)C(C(C)(C)C)O1.
What is the InChIKey of 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3,3-dioxide?
The InChIKey is GXJYPAHXXSHZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO3S/c1-16(2,3)14-19-13(11-7-9-12(18)10-8-11)23(20,21)15(22-14)17(4,5)6/h7-10,14-15H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3,3-dioxide?
2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3,3-dioxide has a molecular weight of 341.45 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3,3-dioxide is sourced from PubChem (CID 139218765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).