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

C17H24FNO2S — CID 101265629

IUPAC2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3-oxide
SMILESCC(C)(C)C1N=C(c2ccc(F)cc2)S(=O)C(C(C)(C)C)O1
InChIInChI=1S/C17H24FNO2S/c1-16(2,3)14-19-13(11-7-9-12(18)10-8-11)22(20)15(21-14)17(4,5)6/h7-10,14-15H,1-6H3
InChIKeyPPEJDTHDMYQBDW-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.10
Rot. Bonds1

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

2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3-oxide (PubChem CID 101265629) has the molecular formula C17H24FNO2S and a molecular weight of 325.45 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3-oxide.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3-oxide
PubChem CID101265629
Molecular FormulaC17H24FNO2S
Molecular Weight325.45 g/mol
Exact Mass325.15
IUPAC Name2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3-oxide
SMILESCC(C)(C)C1N=C(c2ccc(F)cc2)S(=O)C(C(C)(C)C)O1
InChIInChI=1S/C17H24FNO2S/c1-16(2,3)14-19-13(11-7-9-12(18)10-8-11)22(20)15(21-14)17(4,5)6/h7-10,14-15H,1-6H3
InChIKeyPPEJDTHDMYQBDW-UHFFFAOYSA-N
XLogP4.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-oxide?
The IUPAC name of 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3-oxide (CID 101265629) is 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3-oxide.
What is the SMILES notation for 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3-oxide?
The canonical SMILES for 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3-oxide is CC(C)(C)C1N=C(c2ccc(F)cc2)S(=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-oxide?
The InChIKey is PPEJDTHDMYQBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2S/c1-16(2,3)14-19-13(11-7-9-12(18)10-8-11)22(20)15(21-14)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-oxide?
2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine 3-oxide has a molecular weight of 325.45 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 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-oxide is sourced from PubChem (CID 101265629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).