1-(2,6-dinitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

C10H8FN3O7S — CID 168715280

IUPAC1-(2,6-dinitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C10H8FN3O7S/c11-22(20,21)6-4-9(15)12(5-6)10-7(13(16)17)2-1-3-8(10)14(18)19/h1-3,6H,4-5H2
InChIKeyNOSIMRWXVZTDDN-UHFFFAOYSA-N
MW333.25 g/mol
LogP0.91
Rot. Bonds4

About 1-(2,6-dinitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(2,6-dinitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168715280) has the molecular formula C10H8FN3O7S and a molecular weight of 333.25 g/mol. Its IUPAC name is 1-(2,6-dinitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(2,6-dinitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168715280
Molecular FormulaC10H8FN3O7S
Molecular Weight333.25 g/mol
Exact Mass333.01
IUPAC Name1-(2,6-dinitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C10H8FN3O7S/c11-22(20,21)6-4-9(15)12(5-6)10-7(13(16)17)2-1-3-8(10)14(18)19/h1-3,6H,4-5H2
InChIKeyNOSIMRWXVZTDDN-UHFFFAOYSA-N
XLogP0.91
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715273
1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716069
1-(6-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714455
1-(2-amino-5-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715645
1-(5-chloro-2-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715942
1-(5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715540
1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715261
1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715355
1-(4-bromo-3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715571
1-(4-methyl-3-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714620
1-(2-methyl-6-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709105
[1-(2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682362

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dinitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(2,6-dinitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168715280) is 1-(2,6-dinitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(2,6-dinitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(2,6-dinitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1c1c([N+](=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2,6-dinitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is NOSIMRWXVZTDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O7S/c11-22(20,21)6-4-9(15)12(5-6)10-7(13(16)17)2-1-3-8(10)14(18)19/h1-3,6H,4-5H2.
What are the key properties of 1-(2,6-dinitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(2,6-dinitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 333.25 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dinitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168715280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).