(1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile

C13H12ClNO3S — CID 124675700

IUPAC(1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)C=O
InChIInChI=1S/C13H12ClNO3S/c1-2-19(17,18)12-11(13(12,7-15)8-16)9-4-3-5-10(14)6-9/h3-6,8,11-12H,2H2,1H3/t11-,12+,13+/m0/s1
InChIKeyIMLPHWDQHQIESY-YNEHKIRRSA-N
MW297.76 g/mol
LogP1.95
Rot. Bonds4

About (1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile

(1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile (PubChem CID 124675700) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is (1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile
PubChem CID124675700
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Name(1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)C=O
InChIInChI=1S/C13H12ClNO3S/c1-2-19(17,18)12-11(13(12,7-15)8-16)9-4-3-5-10(14)6-9/h3-6,8,11-12H,2H2,1H3/t11-,12+,13+/m0/s1
InChIKeyIMLPHWDQHQIESY-YNEHKIRRSA-N
XLogP1.95
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile?
The IUPAC name of (1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile (CID 124675700) is (1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile.
What is the SMILES notation for (1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile?
The canonical SMILES for (1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile is CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)C=O.
What is the InChIKey of (1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile?
The InChIKey is IMLPHWDQHQIESY-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-2-19(17,18)12-11(13(12,7-15)8-16)9-4-3-5-10(14)6-9/h3-6,8,11-12H,2H2,1H3/t11-,12+,13+/m0/s1.
What are the key properties of (1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile?
(1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile has a molecular weight of 297.76 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile is sourced from PubChem (CID 124675700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).