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

C11H9BrF2N2O5S — CID 168676903

IUPAC[1-(2-bromo-4-fluoro-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1cc([N+](=O)[O-])c(F)cc1Br
InChIInChI=1S/C11H9BrF2N2O5S/c12-7-2-8(13)10(16(18)19)3-9(7)15-4-6(1-11(15)17)5-22(14,20)21/h2-3,6H,1,4-5H2
InChIKeyYJNLMEOEFXUXKR-UHFFFAOYSA-N
MW399.17 g/mol
LogP2.15
Rot. Bonds4

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

[1-(2-bromo-4-fluoro-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168676903) has the molecular formula C11H9BrF2N2O5S and a molecular weight of 399.17 g/mol. Its IUPAC name is [1-(2-bromo-4-fluoro-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(2-bromo-4-fluoro-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168676903
Molecular FormulaC11H9BrF2N2O5S
Molecular Weight399.17 g/mol
Exact Mass397.94
IUPAC Name[1-(2-bromo-4-fluoro-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1cc([N+](=O)[O-])c(F)cc1Br
InChIInChI=1S/C11H9BrF2N2O5S/c12-7-2-8(13)10(16(18)19)3-9(7)15-4-6(1-11(15)17)5-22(14,20)21/h2-3,6H,1,4-5H2
InChIKeyYJNLMEOEFXUXKR-UHFFFAOYSA-N
XLogP2.15
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.17
LogP ≤ 52.15
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'}

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Related Compounds

[1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676858
[1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676868
[1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676870
[1-(2-bromo-5-chlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676926
[1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676772
[1-(4-fluoro-2-methoxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673045
[1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675851
[1-(2-amino-5-bromo-3-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677483
[1-(2-hydroxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676957
[1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677044
[1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676978
[1-(2-bromo-3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676722

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-4-fluoro-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(2-bromo-4-fluoro-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168676903) is [1-(2-bromo-4-fluoro-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(2-bromo-4-fluoro-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(2-bromo-4-fluoro-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1c1cc([N+](=O)[O-])c(F)cc1Br.
What is the InChIKey of [1-(2-bromo-4-fluoro-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is YJNLMEOEFXUXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N2O5S/c12-7-2-8(13)10(16(18)19)3-9(7)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-(2-bromo-4-fluoro-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(2-bromo-4-fluoro-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 399.17 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromo-4-fluoro-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168676903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).