1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

C10H7BrClFN2O5S — CID 168715273

IUPAC1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7BrClFN2O5S/c11-7-1-5(12)2-8(15(17)18)10(7)14-4-6(3-9(14)16)21(13,19)20/h1-2,6H,3-4H2
InChIKeyIDTLPBCFPUKKKB-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.42
Rot. Bonds3

About 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168715273) has the molecular formula C10H7BrClFN2O5S and a molecular weight of 401.60 g/mol. Its IUPAC name is 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168715273
Molecular FormulaC10H7BrClFN2O5S
Molecular Weight401.60 g/mol
Exact Mass399.89
IUPAC Name1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7BrClFN2O5S/c11-7-1-5(12)2-8(15(17)18)10(7)14-4-6(3-9(14)16)21(13,19)20/h1-2,6H,3-4H2
InChIKeyIDTLPBCFPUKKKB-UHFFFAOYSA-N
XLogP2.42
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.42
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-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676870
1-(5-chloro-2-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715942
1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715261
1-(2,6-dinitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715280
methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694528
1-(4-bromo-3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715571
1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715355
1-(4-bromo-2,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715173
1-(3-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715941
1-(4-bromo-5-chloro-2-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715203
1-(2-bromo-5-chloro-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715944
1-(4-bromo-6-chloropyridazin-3-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715793

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168715273) is 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1c1c(Br)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is IDTLPBCFPUKKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClFN2O5S/c11-7-1-5(12)2-8(15(17)18)10(7)14-4-6(3-9(14)16)21(13,19)20/h1-2,6H,3-4H2.
What are the key properties of 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 401.60 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168715273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).