2-(3-bromophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid

C12H11BrFNO5S — CID 168713291

IUPAC2-(3-bromophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid
SMILESO=C(O)C(c1cccc(Br)c1)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C12H11BrFNO5S/c13-8-3-1-2-7(4-8)11(12(17)18)15-6-9(5-10(15)16)21(14,19)20/h1-4,9,11H,5-6H2,(H,17,18)
InChIKeyQNKNSBJQJZZXHO-UHFFFAOYSA-N
MW380.19 g/mol
LogP1.48
Rot. Bonds4

About 2-(3-bromophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid

2-(3-bromophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid (PubChem CID 168713291) has the molecular formula C12H11BrFNO5S and a molecular weight of 380.19 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid
PubChem CID168713291
Molecular FormulaC12H11BrFNO5S
Molecular Weight380.19 g/mol
Exact Mass378.95
IUPAC Name2-(3-bromophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid
SMILESO=C(O)C(c1cccc(Br)c1)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C12H11BrFNO5S/c13-8-3-1-2-7(4-8)11(12(17)18)15-6-9(5-10(15)16)21(14,19)20/h1-4,9,11H,5-6H2,(H,17,18)
InChIKeyQNKNSBJQJZZXHO-UHFFFAOYSA-N
XLogP1.48
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid
CID 168695805
2-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid
CID 168713285
2-(2,3-difluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid
CID 168713294
1-benzhydryl-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714742
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxybutanoic acid
CID 168713395
2-(4-fluorophenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)acetic acid
CID 168716614
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
CID 168713067
(2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168713423
2-(3-fluorophenyl)-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 168661738
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168713114
2-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)acetic acid
CID 168716602
3-(4-chlorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168713336

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid?
The IUPAC name of 2-(3-bromophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid (CID 168713291) is 2-(3-bromophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-bromophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid?
The canonical SMILES for 2-(3-bromophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid is O=C(O)C(c1cccc(Br)c1)N1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 2-(3-bromophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid?
The InChIKey is QNKNSBJQJZZXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO5S/c13-8-3-1-2-7(4-8)11(12(17)18)15-6-9(5-10(15)16)21(14,19)20/h1-4,9,11H,5-6H2,(H,17,18).
What are the key properties of 2-(3-bromophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid?
2-(3-bromophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid has a molecular weight of 380.19 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid is sourced from PubChem (CID 168713291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).