[1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C12H12F2N2O5S — CID 168675851

IUPAC[1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCc1c(F)ccc([N+](=O)[O-])c1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H12F2N2O5S/c1-7-9(13)2-3-10(16(18)19)12(7)15-5-8(4-11(15)17)6-22(14,20)21/h2-3,8H,4-6H2,1H3
InChIKeyLOOSWOQAMUHFFN-UHFFFAOYSA-N
MW334.30 g/mol
LogP1.69
Rot. Bonds4

About [1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675851) has the molecular formula C12H12F2N2O5S and a molecular weight of 334.30 g/mol. Its IUPAC name is [1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675851
Molecular FormulaC12H12F2N2O5S
Molecular Weight334.30 g/mol
Exact Mass334.04
IUPAC Name[1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCc1c(F)ccc([N+](=O)[O-])c1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H12F2N2O5S/c1-7-9(13)2-3-10(16(18)19)12(7)15-5-8(4-11(15)17)6-22(14,20)21/h2-3,8H,4-6H2,1H3
InChIKeyLOOSWOQAMUHFFN-UHFFFAOYSA-N
XLogP1.69
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-ethenyl-1-(3-fluoro-2-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168684660
[1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676868
methyl 1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693607
[1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676870
[1-(2-bromo-4-fluoro-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676903
1-(2,3-difluoro-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671370
1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670418
4-(chloromethyl)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-2-one
CID 168508690
[1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675707
[1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677044
[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676795
[1-(4-methyl-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676216

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675851) is [1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is Cc1c(F)ccc([N+](=O)[O-])c1N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is LOOSWOQAMUHFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O5S/c1-7-9(13)2-3-10(16(18)19)12(7)15-5-8(4-11(15)17)6-22(14,20)21/h2-3,8H,4-6H2,1H3.
What are the key properties of [1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 334.30 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).