[1-bromo-2-(4-methylphenyl)sulfonyloxyethyl] pyrrolidine-1-carboperoxoate

C14H18BrNO6S — CID 140650221

IUPAC[1-bromo-2-(4-methylphenyl)sulfonyloxyethyl] pyrrolidine-1-carboperoxoate
SMILESCc1ccc(S(=O)(=O)OCC(Br)OOC(=O)N2CCCC2)cc1
InChIInChI=1S/C14H18BrNO6S/c1-11-4-6-12(7-5-11)23(18,19)20-10-13(15)21-22-14(17)16-8-2-3-9-16/h4-7,13H,2-3,8-10H2,1H3
InChIKeyGUYZGDQUHVTVSY-UHFFFAOYSA-N
MW408.27 g/mol
LogP2.59
Rot. Bonds6

About [1-bromo-2-(4-methylphenyl)sulfonyloxyethyl] pyrrolidine-1-carboperoxoate

[1-bromo-2-(4-methylphenyl)sulfonyloxyethyl] pyrrolidine-1-carboperoxoate (PubChem CID 140650221) has the molecular formula C14H18BrNO6S and a molecular weight of 408.27 g/mol. Its IUPAC name is [1-bromo-2-(4-methylphenyl)sulfonyloxyethyl] pyrrolidine-1-carboperoxoate.

Molecular Properties

Compound Name[1-bromo-2-(4-methylphenyl)sulfonyloxyethyl] pyrrolidine-1-carboperoxoate
PubChem CID140650221
Molecular FormulaC14H18BrNO6S
Molecular Weight408.27 g/mol
Exact Mass407.00
IUPAC Name[1-bromo-2-(4-methylphenyl)sulfonyloxyethyl] pyrrolidine-1-carboperoxoate
SMILESCc1ccc(S(=O)(=O)OCC(Br)OOC(=O)N2CCCC2)cc1
InChIInChI=1S/C14H18BrNO6S/c1-11-4-6-12(7-5-11)23(18,19)20-10-13(15)21-22-14(17)16-8-2-3-9-16/h4-7,13H,2-3,8-10H2,1H3
InChIKeyGUYZGDQUHVTVSY-UHFFFAOYSA-N
XLogP2.59
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate
CID 140882249
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
2,3-dibromopropyl 4-methylbenzenesulfonate
CID 88837197
[1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate
CID 135173250
piperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate
CID 174656480
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
(4-methylphenyl)sulfonyl piperazine-1-carboxylate
CID 174893703

Frequently Asked Questions

What is the IUPAC name of [1-bromo-2-(4-methylphenyl)sulfonyloxyethyl] pyrrolidine-1-carboperoxoate?
The IUPAC name of [1-bromo-2-(4-methylphenyl)sulfonyloxyethyl] pyrrolidine-1-carboperoxoate (CID 140650221) is [1-bromo-2-(4-methylphenyl)sulfonyloxyethyl] pyrrolidine-1-carboperoxoate.
What is the SMILES notation for [1-bromo-2-(4-methylphenyl)sulfonyloxyethyl] pyrrolidine-1-carboperoxoate?
The canonical SMILES for [1-bromo-2-(4-methylphenyl)sulfonyloxyethyl] pyrrolidine-1-carboperoxoate is Cc1ccc(S(=O)(=O)OCC(Br)OOC(=O)N2CCCC2)cc1.
What is the InChIKey of [1-bromo-2-(4-methylphenyl)sulfonyloxyethyl] pyrrolidine-1-carboperoxoate?
The InChIKey is GUYZGDQUHVTVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO6S/c1-11-4-6-12(7-5-11)23(18,19)20-10-13(15)21-22-14(17)16-8-2-3-9-16/h4-7,13H,2-3,8-10H2,1H3.
What are the key properties of [1-bromo-2-(4-methylphenyl)sulfonyloxyethyl] pyrrolidine-1-carboperoxoate?
[1-bromo-2-(4-methylphenyl)sulfonyloxyethyl] pyrrolidine-1-carboperoxoate has a molecular weight of 408.27 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-2-(4-methylphenyl)sulfonyloxyethyl] pyrrolidine-1-carboperoxoate is sourced from PubChem (CID 140650221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).