[1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C12H10BrClF3NO4S — CID 168674011

IUPAC[1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1c1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H10BrClF3NO4S/c13-9-4-8(1-2-10(9)22-12(15,16)17)18-5-7(3-11(18)19)6-23(14,20)21/h1-2,4,7H,3,5-6H2
InChIKeyAUAQFUZCODXJFX-UHFFFAOYSA-N
MW436.63 g/mol
LogP3.27
Rot. Bonds4

About [1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168674011) has the molecular formula C12H10BrClF3NO4S and a molecular weight of 436.63 g/mol. Its IUPAC name is [1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168674011
Molecular FormulaC12H10BrClF3NO4S
Molecular Weight436.63 g/mol
Exact Mass434.92
IUPAC Name[1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1c1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H10BrClF3NO4S/c13-9-4-8(1-2-10(9)22-12(15,16)17)18-5-7(3-11(18)19)6-23(14,20)21/h1-2,4,7H,3,5-6H2
InChIKeyAUAQFUZCODXJFX-UHFFFAOYSA-N
XLogP3.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674045
[1-(3-iodo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673111
[5-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677693
[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672650
[1-[5-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676914
[1-(4-chloro-3-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674043
[1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676978
[1-(3-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673108
4-(chloromethyl)-1-(3,4-dibromophenyl)pyrrolidin-2-one
CID 168508786
[5-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168674345
[1-[4-methoxy-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681139
methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate
CID 168672954

Frequently Asked Questions

What is the IUPAC name of [1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168674011) is [1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is O=C1CC(CS(=O)(=O)Cl)CN1c1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of [1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is AUAQFUZCODXJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClF3NO4S/c13-9-4-8(1-2-10(9)22-12(15,16)17)18-5-7(3-11(18)19)6-23(14,20)21/h1-2,4,7H,3,5-6H2.
What are the key properties of [1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 436.63 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168674011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).