[1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C12H12ClF2NO3S — CID 168673237

IUPAC[1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCc1c(F)cc(N2CC(CS(=O)(=O)Cl)CC2=O)cc1F
InChIInChI=1S/C12H12ClF2NO3S/c1-7-10(14)3-9(4-11(7)15)16-5-8(2-12(16)17)6-20(13,18)19/h3-4,8H,2,5-6H2,1H3
InChIKeyUXCVFUUOALLCRI-UHFFFAOYSA-N
MW323.75 g/mol
LogP2.19
Rot. Bonds3

About [1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168673237) has the molecular formula C12H12ClF2NO3S and a molecular weight of 323.75 g/mol. Its IUPAC name is [1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168673237
Molecular FormulaC12H12ClF2NO3S
Molecular Weight323.75 g/mol
Exact Mass323.02
IUPAC Name[1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCc1c(F)cc(N2CC(CS(=O)(=O)Cl)CC2=O)cc1F
InChIInChI=1S/C12H12ClF2NO3S/c1-7-10(14)3-9(4-11(7)15)16-5-8(2-12(16)17)6-20(13,18)19/h3-4,8H,2,5-6H2,1H3
InChIKeyUXCVFUUOALLCRI-UHFFFAOYSA-N
XLogP2.19
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-one
CID 168659727
[5-oxo-1-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673907
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673985
methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate
CID 168672954
[1-(2,6-dichloro-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673891
[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672650
[1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673318
[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673300
[1-(2,4-dichloro-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673228
[1-(2-fluoro-6-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673174
[1-(3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682505
[1-(4-chloro-3-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674043

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168673237) is [1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is Cc1c(F)cc(N2CC(CS(=O)(=O)Cl)CC2=O)cc1F.
What is the InChIKey of [1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is UXCVFUUOALLCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO3S/c1-7-10(14)3-9(4-11(7)15)16-5-8(2-12(16)17)6-20(13,18)19/h3-4,8H,2,5-6H2,1H3.
What are the key properties of [1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 323.75 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168673237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).