1-(4-chlorosulfonyl-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C13H14ClNO5S — CID 155513742

IUPAC1-(4-chlorosulfonyl-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(N2CC(C(=O)O)CC2=O)cc(C)c1S(=O)(=O)Cl
InChIInChI=1S/C13H14ClNO5S/c1-7-3-10(4-8(2)12(7)21(14,19)20)15-6-9(13(17)18)5-11(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)
InChIKeyZGAMYSVQDGMDNG-UHFFFAOYSA-N
MW331.78 g/mol
LogP1.67
Rot. Bonds3

About 1-(4-chlorosulfonyl-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(4-chlorosulfonyl-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 155513742) has the molecular formula C13H14ClNO5S and a molecular weight of 331.78 g/mol. Its IUPAC name is 1-(4-chlorosulfonyl-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorosulfonyl-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID155513742
Molecular FormulaC13H14ClNO5S
Molecular Weight331.78 g/mol
Exact Mass331.03
IUPAC Name1-(4-chlorosulfonyl-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(N2CC(C(=O)O)CC2=O)cc(C)c1S(=O)(=O)Cl
InChIInChI=1S/C13H14ClNO5S/c1-7-3-10(4-8(2)12(7)21(14,19)20)15-6-9(13(17)18)5-11(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)
InChIKeyZGAMYSVQDGMDNG-UHFFFAOYSA-N
XLogP1.67
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorosulfonyl-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-chlorosulfonyl-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 155513742) is 1-(4-chlorosulfonyl-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-chlorosulfonyl-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-chlorosulfonyl-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid is Cc1cc(N2CC(C(=O)O)CC2=O)cc(C)c1S(=O)(=O)Cl.
What is the InChIKey of 1-(4-chlorosulfonyl-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ZGAMYSVQDGMDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5S/c1-7-3-10(4-8(2)12(7)21(14,19)20)15-6-9(13(17)18)5-11(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 1-(4-chlorosulfonyl-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(4-chlorosulfonyl-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 331.78 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorosulfonyl-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155513742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).