(1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid

C14H15NO4S — CID 124745407

IUPAC(1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C#N)C(=O)O)cc1
InChIInChI=1S/C14H15NO4S/c1-3-9-4-6-10(7-5-9)11-12(20(2,18)19)14(11,8-15)13(16)17/h4-7,11-12H,3H2,1-2H3,(H,16,17)/t11-,12-,14-/m1/s1
InChIKeyGBHQJIHZKYEXJH-YRGRVCCFSA-N
MW293.34 g/mol
LogP1.35
Rot. Bonds4

About (1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid

(1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid (PubChem CID 124745407) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is (1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
PubChem CID124745407
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name(1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C#N)C(=O)O)cc1
InChIInChI=1S/C14H15NO4S/c1-3-9-4-6-10(7-5-9)11-12(20(2,18)19)14(11,8-15)13(16)17/h4-7,11-12H,3H2,1-2H3,(H,16,17)/t11-,12-,14-/m1/s1
InChIKeyGBHQJIHZKYEXJH-YRGRVCCFSA-N
XLogP1.35
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of (1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid (CID 124745407) is (1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid is CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C#N)C(=O)O)cc1.
What is the InChIKey of (1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The InChIKey is GBHQJIHZKYEXJH-YRGRVCCFSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-3-9-4-6-10(7-5-9)11-12(20(2,18)19)14(11,8-15)13(16)17/h4-7,11-12H,3H2,1-2H3,(H,16,17)/t11-,12-,14-/m1/s1.
What are the key properties of (1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
(1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid has a molecular weight of 293.34 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-cyano-2-(4-ethylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 124745407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).