3-(4-bromophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C12H12BrNO4S — CID 3466064

IUPAC3-(4-bromophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(O)C1C2CC2CN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO4S/c13-8-1-3-9(4-2-8)19(17,18)14-6-7-5-10(7)11(14)12(15)16/h1-4,7,10-11H,5-6H2,(H,15,16)
InChIKeyUWSISCWAFROVHI-UHFFFAOYSA-N
MW346.20 g/mol
LogP1.54
Rot. Bonds3

About 3-(4-bromophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

3-(4-bromophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 3466064) has the molecular formula C12H12BrNO4S and a molecular weight of 346.20 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID3466064
Molecular FormulaC12H12BrNO4S
Molecular Weight346.20 g/mol
Exact Mass344.97
IUPAC Name3-(4-bromophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(O)C1C2CC2CN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO4S/c13-8-1-3-9(4-2-8)19(17,18)14-6-7-5-10(7)11(14)12(15)16/h1-4,7,10-11H,5-6H2,(H,15,16)
InChIKeyUWSISCWAFROVHI-UHFFFAOYSA-N
XLogP1.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 3466064) is 3-(4-bromophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is O=C(O)C1C2CC2CN1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is UWSISCWAFROVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4S/c13-8-1-3-9(4-2-8)19(17,18)14-6-7-5-10(7)11(14)12(15)16/h1-4,7,10-11H,5-6H2,(H,15,16).
What are the key properties of 3-(4-bromophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
3-(4-bromophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 346.20 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 3466064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).