6-bromo-3-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid

C11H8BrF2NO5S — CID 168715146

IUPAC6-bromo-3-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1c(Br)ccc(F)c1N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C11H8BrF2NO5S/c12-6-1-2-7(13)10(9(6)11(17)18)15-4-5(3-8(15)16)21(14,19)20/h1-2,5H,3-4H2,(H,17,18)
InChIKeyHDPSXMFXJDQASQ-UHFFFAOYSA-N
MW384.15 g/mol
LogP1.69
Rot. Bonds3

About 6-bromo-3-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid

6-bromo-3-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid (PubChem CID 168715146) has the molecular formula C11H8BrF2NO5S and a molecular weight of 384.15 g/mol. Its IUPAC name is 6-bromo-3-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name6-bromo-3-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
PubChem CID168715146
Molecular FormulaC11H8BrF2NO5S
Molecular Weight384.15 g/mol
Exact Mass382.93
IUPAC Name6-bromo-3-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1c(Br)ccc(F)c1N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C11H8BrF2NO5S/c12-6-1-2-7(13)10(9(6)11(17)18)15-4-5(3-8(15)16)21(14,19)20/h1-2,5H,3-4H2,(H,17,18)
InChIKeyHDPSXMFXJDQASQ-UHFFFAOYSA-N
XLogP1.69
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.15
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715381
2,4-difluoro-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715965
2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715398
1-(6-amino-2,3-difluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715246
2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715301
3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715157
1-(4-bromo-5-chloro-2-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715203
1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715421
2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid
CID 168714376
1-(2-bromo-6-fluorophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718558
4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168715696
1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715273

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 6-bromo-3-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid (CID 168715146) is 6-bromo-3-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 6-bromo-3-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 6-bromo-3-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid is O=C(O)c1c(Br)ccc(F)c1N1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 6-bromo-3-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid?
The InChIKey is HDPSXMFXJDQASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2NO5S/c12-6-1-2-7(13)10(9(6)11(17)18)15-4-5(3-8(15)16)21(14,19)20/h1-2,5H,3-4H2,(H,17,18).
What are the key properties of 6-bromo-3-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid?
6-bromo-3-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid has a molecular weight of 384.15 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 168715146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).