[4-(2-oxopyrrolidin-1-yl)phenyl] 3-bromobenzenesulfonate

C16H14BrNO4S — CID 26542603

IUPAC[4-(2-oxopyrrolidin-1-yl)phenyl] 3-bromobenzenesulfonate
SMILESO=C1CCCN1c1ccc(OS(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C16H14BrNO4S/c17-12-3-1-4-15(11-12)23(20,21)22-14-8-6-13(7-9-14)18-10-2-5-16(18)19/h1,3-4,6-9,11H,2,5,10H2
InChIKeyBSPVHDULNRYMJF-UHFFFAOYSA-N
MW396.26 g/mol
LogP3.34
Rot. Bonds4

About [4-(2-oxopyrrolidin-1-yl)phenyl] 3-bromobenzenesulfonate

[4-(2-oxopyrrolidin-1-yl)phenyl] 3-bromobenzenesulfonate (PubChem CID 26542603) has the molecular formula C16H14BrNO4S and a molecular weight of 396.26 g/mol. Its IUPAC name is [4-(2-oxopyrrolidin-1-yl)phenyl] 3-bromobenzenesulfonate.

Molecular Properties

Compound Name[4-(2-oxopyrrolidin-1-yl)phenyl] 3-bromobenzenesulfonate
PubChem CID26542603
Molecular FormulaC16H14BrNO4S
Molecular Weight396.26 g/mol
Exact Mass394.98
IUPAC Name[4-(2-oxopyrrolidin-1-yl)phenyl] 3-bromobenzenesulfonate
SMILESO=C1CCCN1c1ccc(OS(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C16H14BrNO4S/c17-12-3-1-4-15(11-12)23(20,21)22-14-8-6-13(7-9-14)18-10-2-5-16(18)19/h1,3-4,6-9,11H,2,5,10H2
InChIKeyBSPVHDULNRYMJF-UHFFFAOYSA-N
XLogP3.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 18096724
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate
CID 46633610
[4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate
CID 26542625
[4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 24510842
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
(2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 2817313
[4-(2-oxopyrrolidin-1-yl)phenyl] 4-(pyridine-4-carbonylamino)benzenesulfonate
CID 75478912
naphthalen-2-yl 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 52769070
3-bromo-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 86939876
1-[3-[3-(2-oxopyrrolidin-1-yl)phenoxy]phenyl]pyrrolidin-2-one
CID 142760205
N-(3-bromophenyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9038771
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one
CID 167376306

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 3-bromobenzenesulfonate?
The IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 3-bromobenzenesulfonate (CID 26542603) is [4-(2-oxopyrrolidin-1-yl)phenyl] 3-bromobenzenesulfonate.
What is the SMILES notation for [4-(2-oxopyrrolidin-1-yl)phenyl] 3-bromobenzenesulfonate?
The canonical SMILES for [4-(2-oxopyrrolidin-1-yl)phenyl] 3-bromobenzenesulfonate is O=C1CCCN1c1ccc(OS(=O)(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of [4-(2-oxopyrrolidin-1-yl)phenyl] 3-bromobenzenesulfonate?
The InChIKey is BSPVHDULNRYMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4S/c17-12-3-1-4-15(11-12)23(20,21)22-14-8-6-13(7-9-14)18-10-2-5-16(18)19/h1,3-4,6-9,11H,2,5,10H2.
What are the key properties of [4-(2-oxopyrrolidin-1-yl)phenyl] 3-bromobenzenesulfonate?
[4-(2-oxopyrrolidin-1-yl)phenyl] 3-bromobenzenesulfonate has a molecular weight of 396.26 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxopyrrolidin-1-yl)phenyl] 3-bromobenzenesulfonate is sourced from PubChem (CID 26542603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).