1-[4-(4-bromophenoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C16H13BrFNO4S — CID 168715505

IUPAC1-[4-(4-bromophenoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrFNO4S/c17-11-1-5-13(6-2-11)23-14-7-3-12(4-8-14)19-10-15(9-16(19)20)24(18,21)22/h1-8,15H,9-10H2
InChIKeyGECYUJZEHNUKHN-UHFFFAOYSA-N
MW414.25 g/mol
LogP3.65
Rot. Bonds4

About 1-[4-(4-bromophenoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[4-(4-bromophenoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168715505) has the molecular formula C16H13BrFNO4S and a molecular weight of 414.25 g/mol. Its IUPAC name is 1-[4-(4-bromophenoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[4-(4-bromophenoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168715505
Molecular FormulaC16H13BrFNO4S
Molecular Weight414.25 g/mol
Exact Mass412.97
IUPAC Name1-[4-(4-bromophenoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrFNO4S/c17-11-1-5-13(6-2-11)23-14-7-3-12(4-8-14)19-10-15(9-16(19)20)24(18,21)22/h1-8,15H,9-10H2
InChIKeyGECYUJZEHNUKHN-UHFFFAOYSA-N
XLogP3.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713785
1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714015
5-oxo-1-(4-phenylphenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715472
5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-sulfonyl fluoride
CID 168715991
1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714211
1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715381
1-[4-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716006
1-(2,6-dibromo-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715899
1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715421
1-(5-bromo-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715532
1-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715996
1-(4-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714044

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[4-(4-bromophenoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168715505) is 1-[4-(4-bromophenoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[4-(4-bromophenoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[4-(4-bromophenoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1c1ccc(Oc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[4-(4-bromophenoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is GECYUJZEHNUKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO4S/c17-11-1-5-13(6-2-11)23-14-7-3-12(4-8-14)19-10-15(9-16(19)20)24(18,21)22/h1-8,15H,9-10H2.
What are the key properties of 1-[4-(4-bromophenoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[4-(4-bromophenoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 414.25 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168715505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).