2-(3,4-dichlorophenyl)-1-ethylsulfonylpyrrolidine

C12H15Cl2NO2S — CID 61356195

IUPAC2-(3,4-dichlorophenyl)-1-ethylsulfonylpyrrolidine
SMILESCCS(=O)(=O)N1CCCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO2S/c1-2-18(16,17)15-7-3-4-12(15)9-5-6-10(13)11(14)8-9/h5-6,8,12H,2-4,7H2,1H3
InChIKeyRKKPRHMPSVBFJH-UHFFFAOYSA-N
MW308.23 g/mol
LogP3.48
Rot. Bonds3

About 2-(3,4-dichlorophenyl)-1-ethylsulfonylpyrrolidine

2-(3,4-dichlorophenyl)-1-ethylsulfonylpyrrolidine (PubChem CID 61356195) has the molecular formula C12H15Cl2NO2S and a molecular weight of 308.23 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-ethylsulfonylpyrrolidine.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-ethylsulfonylpyrrolidine
PubChem CID61356195
Molecular FormulaC12H15Cl2NO2S
Molecular Weight308.23 g/mol
Exact Mass307.02
IUPAC Name2-(3,4-dichlorophenyl)-1-ethylsulfonylpyrrolidine
SMILESCCS(=O)(=O)N1CCCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO2S/c1-2-18(16,17)15-7-3-4-12(15)9-5-6-10(13)11(14)8-9/h5-6,8,12H,2-4,7H2,1H3
InChIKeyRKKPRHMPSVBFJH-UHFFFAOYSA-N
XLogP3.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-ethylsulfonylpyrrolidine?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-ethylsulfonylpyrrolidine (CID 61356195) is 2-(3,4-dichlorophenyl)-1-ethylsulfonylpyrrolidine.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-ethylsulfonylpyrrolidine?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-ethylsulfonylpyrrolidine is CCS(=O)(=O)N1CCCC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-ethylsulfonylpyrrolidine?
The InChIKey is RKKPRHMPSVBFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2S/c1-2-18(16,17)15-7-3-4-12(15)9-5-6-10(13)11(14)8-9/h5-6,8,12H,2-4,7H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-1-ethylsulfonylpyrrolidine?
2-(3,4-dichlorophenyl)-1-ethylsulfonylpyrrolidine has a molecular weight of 308.23 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-ethylsulfonylpyrrolidine is sourced from PubChem (CID 61356195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).