1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2,3-dicarboxylic acid

C13H13Cl2NO6S — CID 22324512

IUPAC1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2,3-dicarboxylic acid
SMILESCC1(C(=O)O)C(C(=O)O)CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H13Cl2NO6S/c1-13(12(19)20)10(11(17)18)2-3-16(13)23(21,22)9-5-7(14)4-8(15)6-9/h4-6,10H,2-3H2,1H3,(H,17,18)(H,19,20)
InChIKeyBKPTZPQUOJGKSV-UHFFFAOYSA-N
MW382.22 g/mol
LogP1.93
Rot. Bonds4

About 1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2,3-dicarboxylic acid

1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2,3-dicarboxylic acid (PubChem CID 22324512) has the molecular formula C13H13Cl2NO6S and a molecular weight of 382.22 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2,3-dicarboxylic acid.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2,3-dicarboxylic acid
PubChem CID22324512
Molecular FormulaC13H13Cl2NO6S
Molecular Weight382.22 g/mol
Exact Mass380.98
IUPAC Name1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2,3-dicarboxylic acid
SMILESCC1(C(=O)O)C(C(=O)O)CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H13Cl2NO6S/c1-13(12(19)20)10(11(17)18)2-3-16(13)23(21,22)9-5-7(14)4-8(15)6-9/h4-6,10H,2-3H2,1H3,(H,17,18)(H,19,20)
InChIKeyBKPTZPQUOJGKSV-UHFFFAOYSA-N
XLogP1.93
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2,3-dicarboxylic acid?
The IUPAC name of 1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2,3-dicarboxylic acid (CID 22324512) is 1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2,3-dicarboxylic acid.
What is the SMILES notation for 1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2,3-dicarboxylic acid?
The canonical SMILES for 1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2,3-dicarboxylic acid is CC1(C(=O)O)C(C(=O)O)CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2,3-dicarboxylic acid?
The InChIKey is BKPTZPQUOJGKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO6S/c1-13(12(19)20)10(11(17)18)2-3-16(13)23(21,22)9-5-7(14)4-8(15)6-9/h4-6,10H,2-3H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2,3-dicarboxylic acid?
1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2,3-dicarboxylic acid has a molecular weight of 382.22 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2,3-dicarboxylic acid is sourced from PubChem (CID 22324512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).