[1-(2-bromo-4,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C13H15BrFNO3S — CID 168675971

IUPAC[1-(2-bromo-4,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCc1cc(C)c(N2CC(CS(=O)(=O)F)CC2=O)c(Br)c1
InChIInChI=1S/C13H15BrFNO3S/c1-8-3-9(2)13(11(14)4-8)16-6-10(5-12(16)17)7-20(15,18)19/h3-4,10H,5-7H2,1-2H3
InChIKeyLABITCNXSMDBSS-UHFFFAOYSA-N
MW364.24 g/mol
LogP2.72
Rot. Bonds3

About [1-(2-bromo-4,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(2-bromo-4,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675971) has the molecular formula C13H15BrFNO3S and a molecular weight of 364.24 g/mol. Its IUPAC name is [1-(2-bromo-4,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(2-bromo-4,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675971
Molecular FormulaC13H15BrFNO3S
Molecular Weight364.24 g/mol
Exact Mass362.99
IUPAC Name[1-(2-bromo-4,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCc1cc(C)c(N2CC(CS(=O)(=O)F)CC2=O)c(Br)c1
InChIInChI=1S/C13H15BrFNO3S/c1-8-3-9(2)13(11(14)4-8)16-6-10(5-12(16)17)7-20(15,18)19/h3-4,10H,5-7H2,1-2H3
InChIKeyLABITCNXSMDBSS-UHFFFAOYSA-N
XLogP2.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-bromo-4-chloro-6-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676120
[1-(2-bromo-4-chloro-6-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676817
1-(2-bromo-4,6-dimethylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717703
[1-(2-chloro-6-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676191
[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676795
[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-(3-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676978
[1-(2-chloro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676030
[1-(3,5-dibromo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677358
[1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675862
1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670611

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-4,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(2-bromo-4,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675971) is [1-(2-bromo-4,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(2-bromo-4,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(2-bromo-4,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is Cc1cc(C)c(N2CC(CS(=O)(=O)F)CC2=O)c(Br)c1.
What is the InChIKey of [1-(2-bromo-4,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is LABITCNXSMDBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3S/c1-8-3-9(2)13(11(14)4-8)16-6-10(5-12(16)17)7-20(15,18)19/h3-4,10H,5-7H2,1-2H3.
What are the key properties of [1-(2-bromo-4,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(2-bromo-4,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 364.24 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromo-4,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).