[1-[5-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C12H10BrF4NO4S — CID 168676914

IUPAC[1-[5-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C12H10BrF4NO4S/c13-8-1-2-10(22-12(14,15)16)9(4-8)18-5-7(3-11(18)19)6-23(17,20)21/h1-2,4,7H,3,5-6H2
InChIKeyGECLZYFFOXFHIU-UHFFFAOYSA-N
MW420.18 g/mol
LogP3.00
Rot. Bonds4

About [1-[5-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[5-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168676914) has the molecular formula C12H10BrF4NO4S and a molecular weight of 420.18 g/mol. Its IUPAC name is [1-[5-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[5-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168676914
Molecular FormulaC12H10BrF4NO4S
Molecular Weight420.18 g/mol
Exact Mass418.95
IUPAC Name[1-[5-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C12H10BrF4NO4S/c13-8-1-2-10(22-12(14,15)16)9(4-8)18-5-7(3-11(18)19)6-23(17,20)21/h1-2,4,7H,3,5-6H2
InChIKeyGECLZYFFOXFHIU-UHFFFAOYSA-N
XLogP3.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.18
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677693
[1-(2-amino-5-bromo-3-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677483
[1-(2-bromo-5-chlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676926
[1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674011
[1-(2,5-diethoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675378
[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676964
[1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676772
[1-(2-bromo-3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676722
[1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675726
[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677197
[1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675862
[1-(2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677261

Frequently Asked Questions

What is the IUPAC name of [1-[5-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[5-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168676914) is [1-[5-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[5-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[5-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1c1cc(Br)ccc1OC(F)(F)F.
What is the InChIKey of [1-[5-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is GECLZYFFOXFHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF4NO4S/c13-8-1-2-10(22-12(14,15)16)9(4-8)18-5-7(3-11(18)19)6-23(17,20)21/h1-2,4,7H,3,5-6H2.
What are the key properties of [1-[5-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[5-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 420.18 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168676914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).