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

C11H13NO3S — CID 125495337

IUPAC6-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCC(C)(C)c1ccc2c(c1)C=NS(=O)(=O)O2
InChIInChI=1S/C11H13NO3S/c1-11(2,3)9-4-5-10-8(6-9)7-12-16(13,14)15-10/h4-7H,1-3H3
InChIKeyUHNMNEIMQTWJOC-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.04
Rot. Bonds

About 6-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide

6-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide (PubChem CID 125495337) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 6-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name6-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide
PubChem CID125495337
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name6-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCC(C)(C)c1ccc2c(c1)C=NS(=O)(=O)O2
InChIInChI=1S/C11H13NO3S/c1-11(2,3)9-4-5-10-8(6-9)7-12-16(13,14)15-10/h4-7H,1-3H3
InChIKeyUHNMNEIMQTWJOC-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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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of 6-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide (CID 125495337) is 6-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 6-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 6-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide is CC(C)(C)c1ccc2c(c1)C=NS(=O)(=O)O2.
What is the InChIKey of 6-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is UHNMNEIMQTWJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-11(2,3)9-4-5-10-8(6-9)7-12-16(13,14)15-10/h4-7H,1-3H3.
What are the key properties of 6-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide?
6-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 6-tert-butyl-1,2λ6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 125495337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).