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

C10H7BrClFN2O5S — CID 168715261

IUPAC1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1cc(Cl)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7BrClFN2O5S/c11-6-2-9(15(17)18)8(3-7(6)12)14-4-5(1-10(14)16)21(13,19)20/h2-3,5H,1,4H2
InChIKeyQFDHNQDUVACVFT-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.42
Rot. Bonds3

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

1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168715261) has the molecular formula C10H7BrClFN2O5S and a molecular weight of 401.60 g/mol. Its IUPAC name is 1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168715261
Molecular FormulaC10H7BrClFN2O5S
Molecular Weight401.60 g/mol
Exact Mass399.89
IUPAC Name1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1cc(Cl)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7BrClFN2O5S/c11-6-2-9(15(17)18)8(3-7(6)12)14-4-5(1-10(14)16)21(13,19)20/h2-3,5H,1,4H2
InChIKeyQFDHNQDUVACVFT-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-(4-bromo-2,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715173
[1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676858
1-(4-bromo-5-chloro-2-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715203
1-(4-bromo-5-chloro-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168703244
1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715273
1-(5-chloro-2-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715942
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
5-oxo-1-(2,4,5-trichlorophenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715174
1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716069
1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717371
1-(4-bromo-5-fluoro-2-nitrophenyl)-4-chloropyrrolidin-2-one
CID 168688998

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168715261) is 1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1c1cc(Cl)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is QFDHNQDUVACVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClFN2O5S/c11-6-2-9(15(17)18)8(3-7(6)12)14-4-5(1-10(14)16)21(13,19)20/h2-3,5H,1,4H2.
What are the key properties of 1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(4-bromo-5-chloro-2-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-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168715261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).