(2S)-1-[2,4-dichloro-3-(chloromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C12H12Cl3NO4S — CID 70196519

IUPAC(2S)-1-[2,4-dichloro-3-(chloromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(CCl)c1Cl
InChIInChI=1S/C12H12Cl3NO4S/c13-6-7-8(14)3-4-10(11(7)15)21(19,20)16-5-1-2-9(16)12(17)18/h3-4,9H,1-2,5-6H2,(H,17,18)/t9-/m0/s1
InChIKeyVCCKQMGPAGGLHA-VIFPVBQESA-N
MW372.66 g/mol
LogP2.97
Rot. Bonds4

About (2S)-1-[2,4-dichloro-3-(chloromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-[2,4-dichloro-3-(chloromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 70196519) has the molecular formula C12H12Cl3NO4S and a molecular weight of 372.66 g/mol. Its IUPAC name is (2S)-1-[2,4-dichloro-3-(chloromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2,4-dichloro-3-(chloromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID70196519
Molecular FormulaC12H12Cl3NO4S
Molecular Weight372.66 g/mol
Exact Mass370.96
IUPAC Name(2S)-1-[2,4-dichloro-3-(chloromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(CCl)c1Cl
InChIInChI=1S/C12H12Cl3NO4S/c13-6-7-8(14)3-4-10(11(7)15)21(19,20)16-5-1-2-9(16)12(17)18/h3-4,9H,1-2,5-6H2,(H,17,18)/t9-/m0/s1
InChIKeyVCCKQMGPAGGLHA-VIFPVBQESA-N
XLogP2.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.66
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2,4-dichloro-3-(chloromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2,4-dichloro-3-(chloromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 70196519) is (2S)-1-[2,4-dichloro-3-(chloromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2,4-dichloro-3-(chloromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2,4-dichloro-3-(chloromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(CCl)c1Cl.
What is the InChIKey of (2S)-1-[2,4-dichloro-3-(chloromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is VCCKQMGPAGGLHA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12Cl3NO4S/c13-6-7-8(14)3-4-10(11(7)15)21(19,20)16-5-1-2-9(16)12(17)18/h3-4,9H,1-2,5-6H2,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-1-[2,4-dichloro-3-(chloromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-[2,4-dichloro-3-(chloromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 372.66 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2,4-dichloro-3-(chloromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70196519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).