1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

C10H8ClFN2O5S — CID 168716069

IUPAC1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H8ClFN2O5S/c11-7-2-1-3-8(10(7)14(16)17)13-5-6(4-9(13)15)20(12,18)19/h1-3,6H,4-5H2
InChIKeySUBCNIUQTUSVIN-UHFFFAOYSA-N
MW322.70 g/mol
LogP1.65
Rot. Bonds3

About 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168716069) has the molecular formula C10H8ClFN2O5S and a molecular weight of 322.70 g/mol. Its IUPAC name is 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168716069
Molecular FormulaC10H8ClFN2O5S
Molecular Weight322.70 g/mol
Exact Mass321.98
IUPAC Name1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H8ClFN2O5S/c11-7-2-1-3-8(10(7)14(16)17)13-5-6(4-9(13)15)20(12,18)19/h1-3,6H,4-5H2
InChIKeySUBCNIUQTUSVIN-UHFFFAOYSA-N
XLogP1.65
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 51.65
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

1-(4-bromo-3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715571
1-(2-bromo-3-chlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716060
1-[3-chloro-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716062
4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one
CID 168506155
1-(2,6-dinitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715280
methyl 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168695272
1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715261
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
5-oxo-1-(2,4,5-trichlorophenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715174
1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715355
1-(3,4-dichloro-2-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715214

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168716069) is 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is SUBCNIUQTUSVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN2O5S/c11-7-2-1-3-8(10(7)14(16)17)13-5-6(4-9(13)15)20(12,18)19/h1-3,6H,4-5H2.
What are the key properties of 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 322.70 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168716069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).