1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C11H10BrF2NO3S — CID 168714969

IUPAC1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1Cc1cc(F)ccc1Br
InChIInChI=1S/C11H10BrF2NO3S/c12-10-2-1-8(13)3-7(10)5-15-6-9(4-11(15)16)19(14,17)18/h1-3,9H,4-6H2
InChIKeyPTYHCCRDFKJHLS-UHFFFAOYSA-N
MW354.17 g/mol
LogP1.99
Rot. Bonds3

About 1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714969) has the molecular formula C11H10BrF2NO3S and a molecular weight of 354.17 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714969
Molecular FormulaC11H10BrF2NO3S
Molecular Weight354.17 g/mol
Exact Mass352.95
IUPAC Name1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1Cc1cc(F)ccc1Br
InChIInChI=1S/C11H10BrF2NO3S/c12-10-2-1-8(13)3-7(10)5-15-6-9(4-11(15)16)19(14,17)18/h1-3,9H,4-6H2
InChIKeyPTYHCCRDFKJHLS-UHFFFAOYSA-N
XLogP1.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonamide
CID 168718297
1-[(2,5-difluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714971
1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714138
1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714885
[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675930
[1-[(2-chloro-5-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676567
1-[3-(4-fluorophenoxy)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714825
1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714487
1-[(5-methylfuran-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714573
5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)pyrrolidine-3-sulfonyl fluoride
CID 168715026
1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715381
1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671055

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714969) is 1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1Cc1cc(F)ccc1Br.
What is the InChIKey of 1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is PTYHCCRDFKJHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2NO3S/c12-10-2-1-8(13)3-7(10)5-15-6-9(4-11(15)16)19(14,17)18/h1-3,9H,4-6H2.
What are the key properties of 1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 354.17 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).