1-(4-bromo-2,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

C10H7BrCl2FNO3S — CID 168715173

IUPAC1-(4-bromo-2,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C10H7BrCl2FNO3S/c11-6-2-8(13)9(3-7(6)12)15-4-5(1-10(15)16)19(14,17)18/h2-3,5H,1,4H2
InChIKeyNDSQEZSQYLEVDJ-UHFFFAOYSA-N
MW391.05 g/mol
LogP3.16
Rot. Bonds2

About 1-(4-bromo-2,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(4-bromo-2,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168715173) has the molecular formula C10H7BrCl2FNO3S and a molecular weight of 391.05 g/mol. Its IUPAC name is 1-(4-bromo-2,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(4-bromo-2,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168715173
Molecular FormulaC10H7BrCl2FNO3S
Molecular Weight391.05 g/mol
Exact Mass388.87
IUPAC Name1-(4-bromo-2,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C10H7BrCl2FNO3S/c11-6-2-8(13)9(3-7(6)12)15-4-5(1-10(15)16)19(14,17)18/h2-3,5H,1,4H2
InChIKeyNDSQEZSQYLEVDJ-UHFFFAOYSA-N
XLogP3.16
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.05
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-5-chloro-2-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715203
5-oxo-1-(2,4,5-trichlorophenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715174
1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715261
1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718503
1-(2-bromo-4-iodophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715621
1-(2-bromo-3-chlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716060
4-amino-1-(4-bromo-2,5-dichlorophenyl)pyrrolidin-2-one
CID 168700400
1-(2-bromo-5-chloro-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715944
1-(2-amino-5-chloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714295
1-(5-bromo-2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714445
1-(4-bromo-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505260
1-(2-bromo-6-chloro-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715135

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(4-bromo-2,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168715173) is 1-(4-bromo-2,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(4-bromo-2,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(4-bromo-2,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1c1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is NDSQEZSQYLEVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrCl2FNO3S/c11-6-2-8(13)9(3-7(6)12)15-4-5(1-10(15)16)19(14,17)18/h2-3,5H,1,4H2.
What are the key properties of 1-(4-bromo-2,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(4-bromo-2,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 391.05 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168715173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).