(1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid

C13H12FNO4S — CID 124857208

IUPAC(1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(C#N)C(=O)O
InChIInChI=1S/C13H12FNO4S/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)/t10-,11+,13-/m0/s1
InChIKeyAXVCHVIFJCQFKV-LOWVWBTDSA-N
MW297.31 g/mol
LogP1.32
Rot. Bonds4

About (1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid

(1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid (PubChem CID 124857208) has the molecular formula C13H12FNO4S and a molecular weight of 297.31 g/mol. Its IUPAC name is (1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
PubChem CID124857208
Molecular FormulaC13H12FNO4S
Molecular Weight297.31 g/mol
Exact Mass297.05
IUPAC Name(1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(C#N)C(=O)O
InChIInChI=1S/C13H12FNO4S/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)/t10-,11+,13-/m0/s1
InChIKeyAXVCHVIFJCQFKV-LOWVWBTDSA-N
XLogP1.32
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-1-cyano-3-ethylsulfonylcyclopropane-1-carboxylic acid
CID 102569617
ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 124746934
(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124675669
(1R,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 129413010
(1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile
CID 129413074
(1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124745407
(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbonitrile
CID 124675687
ethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124745064
2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 102570100
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
[(1S,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine
CID 124744940

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid (CID 124857208) is (1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid is CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(C#N)C(=O)O.
What is the InChIKey of (1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is AXVCHVIFJCQFKV-LOWVWBTDSA-N. The full InChI is InChI=1S/C13H12FNO4S/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)/t10-,11+,13-/m0/s1.
What are the key properties of (1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
(1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124857208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).