[1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C14H18FNO5S — CID 168675862

IUPAC[1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCOc1cc(C)c(N2CC(CS(=O)(=O)F)CC2=O)cc1OC
InChIInChI=1S/C14H18FNO5S/c1-9-4-12(20-2)13(21-3)6-11(9)16-7-10(5-14(16)17)8-22(15,18)19/h4,6,10H,5,7-8H2,1-3H3
InChIKeyQIFLTILNXNMQLV-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.66
Rot. Bonds5

About [1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675862) has the molecular formula C14H18FNO5S and a molecular weight of 331.37 g/mol. Its IUPAC name is [1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675862
Molecular FormulaC14H18FNO5S
Molecular Weight331.37 g/mol
Exact Mass331.09
IUPAC Name[1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCOc1cc(C)c(N2CC(CS(=O)(=O)F)CC2=O)cc1OC
InChIInChI=1S/C14H18FNO5S/c1-9-4-12(20-2)13(21-3)6-11(9)16-7-10(5-14(16)17)8-22(15,18)19/h4,6,10H,5,7-8H2,1-3H3
InChIKeyQIFLTILNXNMQLV-UHFFFAOYSA-N
XLogP1.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670353
[1-(2-fluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675660
[1-(6-methoxy-2-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676052
1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717594
[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673268
1-(4,5-dimethoxy-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684671
[1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675726
[1-(2,5-diethoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675378
[1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675707
4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid
CID 168675646
[1-[3-(difluoromethoxy)-4-methylphenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676012
[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677197

Frequently Asked Questions

What is the IUPAC name of [1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675862) is [1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is COc1cc(C)c(N2CC(CS(=O)(=O)F)CC2=O)cc1OC.
What is the InChIKey of [1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is QIFLTILNXNMQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO5S/c1-9-4-12(20-2)13(21-3)6-11(9)16-7-10(5-14(16)17)8-22(15,18)19/h4,6,10H,5,7-8H2,1-3H3.
What are the key properties of [1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 331.37 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).