3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide;4-methylbenzenesulfonic acid

C26H27NO6S2 — CID 87293138

IUPAC3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=S1(=O)c2ccccc2-c2ccc(O[C@@H]3CN4CCC3CC4)cc21
InChIInChI=1S/C19H19NO3S.C7H8O3S/c21-24(22)18-4-2-1-3-15(18)16-6-5-14(11-19(16)24)23-17-12-20-9-7-13(17)8-10-20;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,11,13,17H,7-10,12H2;2-5H,1H3,(H,8,9,10)/t17-;/m1./s1
InChIKeyDXWMJYNHKJINKT-UNTBIKODSA-N
MW513.64 g/mol
LogP4.21
Rot. Bonds3

About 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide;4-methylbenzenesulfonic acid

3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide;4-methylbenzenesulfonic acid (PubChem CID 87293138) has the molecular formula C26H27NO6S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide;4-methylbenzenesulfonic acid
PubChem CID87293138
Molecular FormulaC26H27NO6S2
Molecular Weight513.64 g/mol
Exact Mass513.13
IUPAC Name3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=S1(=O)c2ccccc2-c2ccc(O[C@@H]3CN4CCC3CC4)cc21
InChIInChI=1S/C19H19NO3S.C7H8O3S/c21-24(22)18-4-2-1-3-15(18)16-6-5-14(11-19(16)24)23-17-12-20-9-7-13(17)8-10-20;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,11,13,17H,7-10,12H2;2-5H,1H3,(H,8,9,10)/t17-;/m1./s1
InChIKeyDXWMJYNHKJINKT-UNTBIKODSA-N
XLogP4.21
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide;4-methylbenzenesulfonic acid?
The IUPAC name of 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide;4-methylbenzenesulfonic acid (CID 87293138) is 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=S1(=O)c2ccccc2-c2ccc(O[C@@H]3CN4CCC3CC4)cc21.
What is the InChIKey of 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide;4-methylbenzenesulfonic acid?
The InChIKey is DXWMJYNHKJINKT-UNTBIKODSA-N. The full InChI is InChI=1S/C19H19NO3S.C7H8O3S/c21-24(22)18-4-2-1-3-15(18)16-6-5-14(11-19(16)24)23-17-12-20-9-7-13(17)8-10-20;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,11,13,17H,7-10,12H2;2-5H,1H3,(H,8,9,10)/t17-;/m1./s1.
What are the key properties of 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide;4-methylbenzenesulfonic acid?
3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide;4-methylbenzenesulfonic acid has a molecular weight of 513.64 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87293138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).