4-(4-bromophenyl)sulfonyloxy-2-methylpyrrolidine-1,2-dicarboxylic acid

C13H14BrNO7S — CID 87196747

IUPAC4-(4-bromophenyl)sulfonyloxy-2-methylpyrrolidine-1,2-dicarboxylic acid
SMILESCC1(C(=O)O)CC(OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)O
InChIInChI=1S/C13H14BrNO7S/c1-13(11(16)17)6-9(7-15(13)12(18)19)22-23(20,21)10-4-2-8(14)3-5-10/h2-5,9H,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyPSTBAABAOBUPPY-UHFFFAOYSA-N
MW408.23 g/mol
LogP1.75
Rot. Bonds4

About 4-(4-bromophenyl)sulfonyloxy-2-methylpyrrolidine-1,2-dicarboxylic acid

4-(4-bromophenyl)sulfonyloxy-2-methylpyrrolidine-1,2-dicarboxylic acid (PubChem CID 87196747) has the molecular formula C13H14BrNO7S and a molecular weight of 408.23 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonyloxy-2-methylpyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonyloxy-2-methylpyrrolidine-1,2-dicarboxylic acid
PubChem CID87196747
Molecular FormulaC13H14BrNO7S
Molecular Weight408.23 g/mol
Exact Mass406.97
IUPAC Name4-(4-bromophenyl)sulfonyloxy-2-methylpyrrolidine-1,2-dicarboxylic acid
SMILESCC1(C(=O)O)CC(OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)O
InChIInChI=1S/C13H14BrNO7S/c1-13(11(16)17)6-9(7-15(13)12(18)19)22-23(20,21)10-4-2-8(14)3-5-10/h2-5,9H,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyPSTBAABAOBUPPY-UHFFFAOYSA-N
XLogP1.75
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.23
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,4S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 44602059
1-(4-Bromobenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 16286960
1-(tert-Butyl) 2-methyl (2S,4S)-4-(((4-bromophenyl)sulfonyl)oxy)pyrrolidine-1,2-dicarboxylate
CID 56590484
Methyl 1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 75078398
1-(4-Bromo-3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
CID 102978187
1-(4-Bromo-3-fluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 102978190
(2S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 104889657
(2S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 104889669
(2S,4S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 104889670
(2R,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 104889671
1-(4-Bromo-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 104936951
1-(4-Bromo-3-fluorophenyl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
CID 104937020

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfonyloxy-2-methylpyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of 4-(4-bromophenyl)sulfonyloxy-2-methylpyrrolidine-1,2-dicarboxylic acid (CID 87196747) is 4-(4-bromophenyl)sulfonyloxy-2-methylpyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)sulfonyloxy-2-methylpyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)sulfonyloxy-2-methylpyrrolidine-1,2-dicarboxylic acid is CC1(C(=O)O)CC(OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)O.
What is the InChIKey of 4-(4-bromophenyl)sulfonyloxy-2-methylpyrrolidine-1,2-dicarboxylic acid?
The InChIKey is PSTBAABAOBUPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO7S/c1-13(11(16)17)6-9(7-15(13)12(18)19)22-23(20,21)10-4-2-8(14)3-5-10/h2-5,9H,6-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-(4-bromophenyl)sulfonyloxy-2-methylpyrrolidine-1,2-dicarboxylic acid?
4-(4-bromophenyl)sulfonyloxy-2-methylpyrrolidine-1,2-dicarboxylic acid has a molecular weight of 408.23 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonyloxy-2-methylpyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 87196747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).