5-bromo-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride

C12H12BrClFNO4S — CID 82912590

IUPAC5-bromo-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
SMILESO=C(COc1cc(F)c(S(=O)(=O)Cl)cc1Br)N1CCCC1
InChIInChI=1S/C12H12BrClFNO4S/c13-8-5-11(21(14,18)19)9(15)6-10(8)20-7-12(17)16-3-1-2-4-16/h5-6H,1-4,7H2
InChIKeyNKOXYTUKUCFSLB-UHFFFAOYSA-N
MW400.65 g/mol
LogP2.52
Rot. Bonds4

About 5-bromo-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride

5-bromo-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride (PubChem CID 82912590) has the molecular formula C12H12BrClFNO4S and a molecular weight of 400.65 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
PubChem CID82912590
Molecular FormulaC12H12BrClFNO4S
Molecular Weight400.65 g/mol
Exact Mass398.93
IUPAC Name5-bromo-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
SMILESO=C(COc1cc(F)c(S(=O)(=O)Cl)cc1Br)N1CCCC1
InChIInChI=1S/C12H12BrClFNO4S/c13-8-5-11(21(14,18)19)9(15)6-10(8)20-7-12(17)16-3-1-2-4-16/h5-6H,1-4,7H2
InChIKeyNKOXYTUKUCFSLB-UHFFFAOYSA-N
XLogP2.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.65
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride (CID 82912590) is 5-bromo-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride is O=C(COc1cc(F)c(S(=O)(=O)Cl)cc1Br)N1CCCC1.
What is the InChIKey of 5-bromo-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride?
The InChIKey is NKOXYTUKUCFSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFNO4S/c13-8-5-11(21(14,18)19)9(15)6-10(8)20-7-12(17)16-3-1-2-4-16/h5-6H,1-4,7H2.
What are the key properties of 5-bromo-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride?
5-bromo-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride has a molecular weight of 400.65 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 82912590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).