[1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C13H13ClF3NO3S — CID 168673398

IUPAC[1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCc1c(N2CC(CS(=O)(=O)Cl)CC2=O)cccc1C(F)(F)F
InChIInChI=1S/C13H13ClF3NO3S/c1-8-10(13(15,16)17)3-2-4-11(8)18-6-9(5-12(18)19)7-22(14,20)21/h2-4,9H,5-7H2,1H3
InChIKeySCUUBZJSXKFWDI-UHFFFAOYSA-N
MW355.77 g/mol
LogP2.94
Rot. Bonds3

About [1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168673398) has the molecular formula C13H13ClF3NO3S and a molecular weight of 355.77 g/mol. Its IUPAC name is [1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168673398
Molecular FormulaC13H13ClF3NO3S
Molecular Weight355.77 g/mol
Exact Mass355.03
IUPAC Name[1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCc1c(N2CC(CS(=O)(=O)Cl)CC2=O)cccc1C(F)(F)F
InChIInChI=1S/C13H13ClF3NO3S/c1-8-10(13(15,16)17)3-2-4-11(8)18-6-9(5-12(18)19)7-22(14,20)21/h2-4,9H,5-7H2,1H3
InChIKeySCUUBZJSXKFWDI-UHFFFAOYSA-N
XLogP2.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674206
1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714471
1-[2-methyl-3-(trifluoromethyl)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708962
[1-(2-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673123
4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168509216
[1-(2-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675118
1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712610
[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673300
[1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681682
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673985
[1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673237
[1-(2-iodo-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673308

Frequently Asked Questions

What is the IUPAC name of [1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168673398) is [1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is Cc1c(N2CC(CS(=O)(=O)Cl)CC2=O)cccc1C(F)(F)F.
What is the InChIKey of [1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is SCUUBZJSXKFWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO3S/c1-8-10(13(15,16)17)3-2-4-11(8)18-6-9(5-12(18)19)7-22(14,20)21/h2-4,9H,5-7H2,1H3.
What are the key properties of [1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 355.77 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168673398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).