2-(4-bromophenyl)-1-cyano-3-ethylsulfonylcyclopropane-1-carboxylic acid

C13H12BrNO4S — CID 102569617

IUPAC2-(4-bromophenyl)-1-cyano-3-ethylsulfonylcyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)C1C(c2ccc(Br)cc2)C1(C#N)C(=O)O
InChIInChI=1S/C13H12BrNO4S/c1-2-20(18,19)11-10(13(11,7-15)12(16)17)8-3-5-9(14)6-4-8/h3-6,10-11H,2H2,1H3,(H,16,17)
InChIKeyFXRSRHPQFTZITO-UHFFFAOYSA-N
MW358.21 g/mol
LogP1.94
Rot. Bonds4

About 2-(4-bromophenyl)-1-cyano-3-ethylsulfonylcyclopropane-1-carboxylic acid

2-(4-bromophenyl)-1-cyano-3-ethylsulfonylcyclopropane-1-carboxylic acid (PubChem CID 102569617) has the molecular formula C13H12BrNO4S and a molecular weight of 358.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-cyano-3-ethylsulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-cyano-3-ethylsulfonylcyclopropane-1-carboxylic acid
PubChem CID102569617
Molecular FormulaC13H12BrNO4S
Molecular Weight358.21 g/mol
Exact Mass356.97
IUPAC Name2-(4-bromophenyl)-1-cyano-3-ethylsulfonylcyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)C1C(c2ccc(Br)cc2)C1(C#N)C(=O)O
InChIInChI=1S/C13H12BrNO4S/c1-2-20(18,19)11-10(13(11,7-15)12(16)17)8-3-5-9(14)6-4-8/h3-6,10-11H,2H2,1H3,(H,16,17)
InChIKeyFXRSRHPQFTZITO-UHFFFAOYSA-N
XLogP1.94
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 124857208
(1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124745407
ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 124746934
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate
CID 124747878
(1R,2R,3S)-2-(4-bromophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 129412940
ethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate
CID 102569624
(1R,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 129413010
(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124675669
2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 102569112
(1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124859197
tert-butyl (1S,2R,3S)-1-cyano-2-phenyl-3-propylsulfonylcyclopropane-1-carboxylate
CID 71236966
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124859100

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-cyano-3-ethylsulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-1-cyano-3-ethylsulfonylcyclopropane-1-carboxylic acid (CID 102569617) is 2-(4-bromophenyl)-1-cyano-3-ethylsulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-1-cyano-3-ethylsulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-1-cyano-3-ethylsulfonylcyclopropane-1-carboxylic acid is CCS(=O)(=O)C1C(c2ccc(Br)cc2)C1(C#N)C(=O)O.
What is the InChIKey of 2-(4-bromophenyl)-1-cyano-3-ethylsulfonylcyclopropane-1-carboxylic acid?
The InChIKey is FXRSRHPQFTZITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S/c1-2-20(18,19)11-10(13(11,7-15)12(16)17)8-3-5-9(14)6-4-8/h3-6,10-11H,2H2,1H3,(H,16,17).
What are the key properties of 2-(4-bromophenyl)-1-cyano-3-ethylsulfonylcyclopropane-1-carboxylic acid?
2-(4-bromophenyl)-1-cyano-3-ethylsulfonylcyclopropane-1-carboxylic acid has a molecular weight of 358.21 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-cyano-3-ethylsulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 102569617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).