tert-butyl 8-methyl-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazine-3-carboxylate

C20H23NO6S — CID 166172901

IUPACtert-butyl 8-methyl-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazine-3-carboxylate
SMILESCc1cc(OCc2ccccc2)cc2c1OS(=O)(=O)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H23NO6S/c1-14-10-17(25-13-15-8-6-5-7-9-15)11-16-12-21(19(22)26-20(2,3)4)28(23,24)27-18(14)16/h5-11H,12-13H2,1-4H3
InChIKeyMEOWSLFPRCHCLX-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.95
Rot. Bonds3

About tert-butyl 8-methyl-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazine-3-carboxylate

tert-butyl 8-methyl-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazine-3-carboxylate (PubChem CID 166172901) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is tert-butyl 8-methyl-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-methyl-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazine-3-carboxylate
PubChem CID166172901
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Nametert-butyl 8-methyl-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazine-3-carboxylate
SMILESCc1cc(OCc2ccccc2)cc2c1OS(=O)(=O)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H23NO6S/c1-14-10-17(25-13-15-8-6-5-7-9-15)11-16-12-21(19(22)26-20(2,3)4)28(23,24)27-18(14)16/h5-11H,12-13H2,1-4H3
InChIKeyMEOWSLFPRCHCLX-UHFFFAOYSA-N
XLogP3.95
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methyl-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazine-3-carboxylate?
The IUPAC name of tert-butyl 8-methyl-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazine-3-carboxylate (CID 166172901) is tert-butyl 8-methyl-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazine-3-carboxylate.
What is the SMILES notation for tert-butyl 8-methyl-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazine-3-carboxylate?
The canonical SMILES for tert-butyl 8-methyl-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazine-3-carboxylate is Cc1cc(OCc2ccccc2)cc2c1OS(=O)(=O)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 8-methyl-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazine-3-carboxylate?
The InChIKey is MEOWSLFPRCHCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-14-10-17(25-13-15-8-6-5-7-9-15)11-16-12-21(19(22)26-20(2,3)4)28(23,24)27-18(14)16/h5-11H,12-13H2,1-4H3.
What are the key properties of tert-butyl 8-methyl-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazine-3-carboxylate?
tert-butyl 8-methyl-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazine-3-carboxylate has a molecular weight of 405.47 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-methyl-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazine-3-carboxylate is sourced from PubChem (CID 166172901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).