[1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C12H13FN2O6S — CID 168675707

IUPAC[1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCOc1ccc(N2CC(CS(=O)(=O)F)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13FN2O6S/c1-21-11-3-2-9(5-10(11)15(17)18)14-6-8(4-12(14)16)7-22(13,19)20/h2-3,5,8H,4,6-7H2,1H3
InChIKeyQOIMMQGJHHQZSC-UHFFFAOYSA-N
MW332.31 g/mol
LogP1.26
Rot. Bonds5

About [1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675707) has the molecular formula C12H13FN2O6S and a molecular weight of 332.31 g/mol. Its IUPAC name is [1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675707
Molecular FormulaC12H13FN2O6S
Molecular Weight332.31 g/mol
Exact Mass332.05
IUPAC Name[1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCOc1ccc(N2CC(CS(=O)(=O)F)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13FN2O6S/c1-21-11-3-2-9(5-10(11)15(17)18)14-6-8(4-12(14)16)7-22(13,19)20/h2-3,5,8H,4,6-7H2,1H3
InChIKeyQOIMMQGJHHQZSC-UHFFFAOYSA-N
XLogP1.26
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677044
4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid
CID 168675646
4-chloro-1-(4-methoxy-3-nitrophenyl)pyrrolidin-2-one
CID 168687844
1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile
CID 82042476
[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674045
[1-(4-chloro-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674046
methyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 139643143
ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075954
[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677009
[1-[3-(difluoromethoxy)-4-methylphenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676012
[1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675851
[1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675862

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675707) is [1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is COc1ccc(N2CC(CS(=O)(=O)F)CC2=O)cc1[N+](=O)[O-].
What is the InChIKey of [1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is QOIMMQGJHHQZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O6S/c1-21-11-3-2-9(5-10(11)15(17)18)14-6-8(4-12(14)16)7-22(13,19)20/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of [1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 332.31 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).