[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C13H16FNO5S2 — CID 168675804

IUPAC[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCS(=O)(=O)c1ccc(CN2CC(CS(=O)(=O)F)CC2=O)cc1
InChIInChI=1S/C13H16FNO5S2/c1-21(17,18)12-4-2-10(3-5-12)7-15-8-11(6-13(15)16)9-22(14,19)20/h2-5,11H,6-9H2,1H3
InChIKeyBQBCJUGKWJHUST-UHFFFAOYSA-N
MW349.41 g/mol
LogP0.74
Rot. Bonds5

About [1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675804) has the molecular formula C13H16FNO5S2 and a molecular weight of 349.41 g/mol. Its IUPAC name is [1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675804
Molecular FormulaC13H16FNO5S2
Molecular Weight349.41 g/mol
Exact Mass349.05
IUPAC Name[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCS(=O)(=O)c1ccc(CN2CC(CS(=O)(=O)F)CC2=O)cc1
InChIInChI=1S/C13H16FNO5S2/c1-21(17,18)12-4-2-10(3-5-12)7-15-8-11(6-13(15)16)9-22(14,19)20/h2-5,11H,6-9H2,1H3
InChIKeyBQBCJUGKWJHUST-UHFFFAOYSA-N
XLogP0.74
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-oxo-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676592
S-[[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666966
tert-butyl N-[4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]carbamate
CID 168675104
4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 168500974
[1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676615
[5-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673832
[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675930
[1-[(2-chloro-5-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676567
1-(2-methoxyethyl)-4-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 91780549
[5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168672695
4-chloro-N-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40912617
[1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682061

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675804) is [1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CS(=O)(=O)c1ccc(CN2CC(CS(=O)(=O)F)CC2=O)cc1.
What is the InChIKey of [1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is BQBCJUGKWJHUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S2/c1-21(17,18)12-4-2-10(3-5-12)7-15-8-11(6-13(15)16)9-22(14,19)20/h2-5,11H,6-9H2,1H3.
What are the key properties of [1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 349.41 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).