[1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C11H9BrClFN2O5S — CID 168676858

IUPAC[1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1cc(Cl)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9BrClFN2O5S/c12-7-2-10(16(18)19)9(3-8(7)13)15-4-6(1-11(15)17)5-22(14,20)21/h2-3,6H,1,4-5H2
InChIKeyFAIYNCFOLVCGFC-UHFFFAOYSA-N
MW415.62 g/mol
LogP2.66
Rot. Bonds4

About [1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168676858) has the molecular formula C11H9BrClFN2O5S and a molecular weight of 415.62 g/mol. Its IUPAC name is [1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168676858
Molecular FormulaC11H9BrClFN2O5S
Molecular Weight415.62 g/mol
Exact Mass413.91
IUPAC Name[1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1cc(Cl)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9BrClFN2O5S/c12-7-2-10(16(18)19)9(3-8(7)13)15-4-6(1-11(15)17)5-22(14,20)21/h2-3,6H,1,4-5H2
InChIKeyFAIYNCFOLVCGFC-UHFFFAOYSA-N
XLogP2.66
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715261
[1-(2-bromo-4-fluoro-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676903
[1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676870
[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682347
1-(4-bromo-5-chloro-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168703244
[1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676772
[1-(2-bromo-5-chlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676926
[1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676868
4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one
CID 168505350
[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677197
[1-(2-hydroxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676957
[1-(2-chloro-3-nitro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677301

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168676858) is [1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1c1cc(Cl)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of [1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is FAIYNCFOLVCGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClFN2O5S/c12-7-2-10(16(18)19)9(3-8(7)13)15-4-6(1-11(15)17)5-22(14,20)21/h2-3,6H,1,4-5H2.
What are the key properties of [1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 415.62 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168676858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).