8-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide

C11H13NO3S — CID 125495870

IUPAC8-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCC(C)(C)c1cccc2c1OS(=O)(=O)N=C2
InChIInChI=1S/C11H13NO3S/c1-11(2,3)9-6-4-5-8-7-12-16(13,14)15-10(8)9/h4-7H,1-3H3
InChIKeyKNWKJMVZYRURQB-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.04
Rot. Bonds

About 8-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide

8-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide (PubChem CID 125495870) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 8-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name8-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide
PubChem CID125495870
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name8-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCC(C)(C)c1cccc2c1OS(=O)(=O)N=C2
InChIInChI=1S/C11H13NO3S/c1-11(2,3)9-6-4-5-8-7-12-16(13,14)15-10(8)9/h4-7H,1-3H3
InChIKeyKNWKJMVZYRURQB-UHFFFAOYSA-N
XLogP2.04
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2H-1,2lambda~6~,3-Benzoxathiazine-2,2-dione
CID 12712805
1,2,3-Benzoxathiazine, 6-methyl-, 2,2-dioxide
CID 132511405
3-tButylsalicylaldoxime
CID 135449550
7-Methyl-1,2lambda6,3-benzoxathiazine 2,2-dioxide
CID 155543665
8-Fluoro-1,2lambda6,3-benzoxathiazine 2,2-dioxide
CID 155526095
7-Fluoro-1,2lambda6,3-benzoxathiazine 2,2-dioxide
CID 155533851
5-Fluoro-1,2lambda6,3-benzoxathiazine 2,2-dioxide
CID 155540362
8-Fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-1,2lambda6,3-benzoxathiazine 2,2-dioxide
CID 178417998
cobaltous 2-tert-butyl-6-[(E)-2-[(E)-(3-tert-butyl-2-hydroxy-phenyl)methyleneamino]ethyliminomethyl]phenol
CID 482305
6-Fluorobenzo[e][1,2,3]oxathiazine 2,2-dioxide
CID 71746515
4-Methyl-1,2lambda6,3-benzoxathiazine-2,2-dione
CID 2737954
Benzoxathiazine
CID 22055088

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of 8-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide (CID 125495870) is 8-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 8-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 8-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide is CC(C)(C)c1cccc2c1OS(=O)(=O)N=C2.
What is the InChIKey of 8-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is KNWKJMVZYRURQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-11(2,3)9-6-4-5-8-7-12-16(13,14)15-10(8)9/h4-7H,1-3H3.
What are the key properties of 8-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide?
8-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide has a molecular weight of 239.30 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 125495870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).