[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-bromobenzenesulfonate;hydrochloride

C13H17BrClNO3S — CID 2728860

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-bromobenzenesulfonate;hydrochloride
SMILESCl.O=S(=O)(O[C@H]1CN2CCC1CC2)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3S.ClH/c14-11-1-3-12(4-2-11)19(16,17)18-13-9-15-7-5-10(13)6-8-15;/h1-4,10,13H,5-9H2;1H/t13-;/m0./s1
InChIKeyBJRLJYOPMUBWJM-ZOWNYOTGSA-N
MW382.71 g/mol
LogP2.67
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-bromobenzenesulfonate;hydrochloride

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-bromobenzenesulfonate;hydrochloride (PubChem CID 2728860) has the molecular formula C13H17BrClNO3S and a molecular weight of 382.71 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-bromobenzenesulfonate;hydrochloride.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-bromobenzenesulfonate;hydrochloride
PubChem CID2728860
Molecular FormulaC13H17BrClNO3S
Molecular Weight382.71 g/mol
Exact Mass380.98
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-bromobenzenesulfonate;hydrochloride
SMILESCl.O=S(=O)(O[C@H]1CN2CCC1CC2)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3S.ClH/c14-11-1-3-12(4-2-11)19(16,17)18-13-9-15-7-5-10(13)6-8-15;/h1-4,10,13H,5-9H2;1H/t13-;/m0./s1
InChIKeyBJRLJYOPMUBWJM-ZOWNYOTGSA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.71
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate
CID 98626241
[(1S,2S,3S,4R,5R,7S,8R,9R,10S)-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl] 4-bromobenzenesulfonate
CID 124776598
5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl 4-bromobenzenesulfonate
CID 90487283
1-azabicyclo[2.2.2]octan-3-yl 1-(4-bromophenyl)cyclobutane-1-carboxylate;hydrochloride
CID 23295014
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (4-bromophenyl)methyl carbonate
CID 59187190
[(2S)-9-oxabicyclo[4.2.1]nonan-2-yl] 4-bromobenzenesulfonate
CID 90487066
1-[1-(4-bromophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977924
3-(4-bromophenyl)sulfanyl-1-azabicyclo[2.2.2]octane
CID 10685462
4-(4-bromophenyl)sulfonyloxy-2-methylpyrrolidine-1,2-dicarboxylic acid
CID 87196747
3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine
CID 80675386
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
chloro 4-bromobenzenesulfonate
CID 118528589

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-bromobenzenesulfonate;hydrochloride?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-bromobenzenesulfonate;hydrochloride (CID 2728860) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-bromobenzenesulfonate;hydrochloride.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-bromobenzenesulfonate;hydrochloride?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-bromobenzenesulfonate;hydrochloride is Cl.O=S(=O)(O[C@H]1CN2CCC1CC2)c1ccc(Br)cc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-bromobenzenesulfonate;hydrochloride?
The InChIKey is BJRLJYOPMUBWJM-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H16BrNO3S.ClH/c14-11-1-3-12(4-2-11)19(16,17)18-13-9-15-7-5-10(13)6-8-15;/h1-4,10,13H,5-9H2;1H/t13-;/m0./s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-bromobenzenesulfonate;hydrochloride?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-bromobenzenesulfonate;hydrochloride has a molecular weight of 382.71 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-bromobenzenesulfonate;hydrochloride is sourced from PubChem (CID 2728860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).