[1-[3-(difluoromethoxy)-4-methylphenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C13H14F3NO4S — CID 168676012

IUPAC[1-[3-(difluoromethoxy)-4-methylphenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCc1ccc(N2CC(CS(=O)(=O)F)CC2=O)cc1OC(F)F
InChIInChI=1S/C13H14F3NO4S/c1-8-2-3-10(5-11(8)21-13(14)15)17-6-9(4-12(17)18)7-22(16,19)20/h2-3,5,9,13H,4,6-7H2,1H3
InChIKeyUBYGTPKHCXKAEJ-UHFFFAOYSA-N
MW337.32 g/mol
LogP2.25
Rot. Bonds5

About [1-[3-(difluoromethoxy)-4-methylphenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[3-(difluoromethoxy)-4-methylphenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168676012) has the molecular formula C13H14F3NO4S and a molecular weight of 337.32 g/mol. Its IUPAC name is [1-[3-(difluoromethoxy)-4-methylphenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[3-(difluoromethoxy)-4-methylphenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168676012
Molecular FormulaC13H14F3NO4S
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Name[1-[3-(difluoromethoxy)-4-methylphenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCc1ccc(N2CC(CS(=O)(=O)F)CC2=O)cc1OC(F)F
InChIInChI=1S/C13H14F3NO4S/c1-8-2-3-10(5-11(8)21-13(14)15)17-6-9(4-12(17)18)7-22(16,19)20/h2-3,5,9,13H,4,6-7H2,1H3
InChIKeyUBYGTPKHCXKAEJ-UHFFFAOYSA-N
XLogP2.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-cyano-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676002
4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid
CID 168675646
[1-(2,3-dimethylquinoxalin-6-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675834
[1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676978
[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677009
[1-(4-butan-2-yloxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674785
[1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675707
[5-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677693
[1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675862
(1-isoquinolin-6-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 168677612
[1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675238
[1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676311

Frequently Asked Questions

What is the IUPAC name of [1-[3-(difluoromethoxy)-4-methylphenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[3-(difluoromethoxy)-4-methylphenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168676012) is [1-[3-(difluoromethoxy)-4-methylphenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[3-(difluoromethoxy)-4-methylphenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[3-(difluoromethoxy)-4-methylphenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is Cc1ccc(N2CC(CS(=O)(=O)F)CC2=O)cc1OC(F)F.
What is the InChIKey of [1-[3-(difluoromethoxy)-4-methylphenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is UBYGTPKHCXKAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4S/c1-8-2-3-10(5-11(8)21-13(14)15)17-6-9(4-12(17)18)7-22(16,19)20/h2-3,5,9,13H,4,6-7H2,1H3.
What are the key properties of [1-[3-(difluoromethoxy)-4-methylphenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[3-(difluoromethoxy)-4-methylphenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 337.32 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(difluoromethoxy)-4-methylphenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168676012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).