5-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-2-fluorobenzenesulfonyl chloride

C11H9BrClFN2O4S — CID 82912610

IUPAC5-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-2-fluorobenzenesulfonyl chloride
SMILESCCc1nc(COc2cc(F)c(S(=O)(=O)Cl)cc2Br)no1
InChIInChI=1S/C11H9BrClFN2O4S/c1-2-11-15-10(16-20-11)5-19-8-4-7(14)9(3-6(8)12)21(13,17)18/h3-4H,2,5H2,1H3
InChIKeyMVIQCLJQKMEIOS-UHFFFAOYSA-N
MW399.63 g/mol
LogP3.04
Rot. Bonds5

About 5-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-2-fluorobenzenesulfonyl chloride

5-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-2-fluorobenzenesulfonyl chloride (PubChem CID 82912610) has the molecular formula C11H9BrClFN2O4S and a molecular weight of 399.63 g/mol. Its IUPAC name is 5-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-2-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-2-fluorobenzenesulfonyl chloride
PubChem CID82912610
Molecular FormulaC11H9BrClFN2O4S
Molecular Weight399.63 g/mol
Exact Mass397.91
IUPAC Name5-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-2-fluorobenzenesulfonyl chloride
SMILESCCc1nc(COc2cc(F)c(S(=O)(=O)Cl)cc2Br)no1
InChIInChI=1S/C11H9BrClFN2O4S/c1-2-11-15-10(16-20-11)5-19-8-4-7(14)9(3-6(8)12)21(13,17)18/h3-4H,2,5H2,1H3
InChIKeyMVIQCLJQKMEIOS-UHFFFAOYSA-N
XLogP3.04
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.63
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-2-fluorobenzenesulfonyl chloride?
The IUPAC name of 5-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-2-fluorobenzenesulfonyl chloride (CID 82912610) is 5-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-2-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-2-fluorobenzenesulfonyl chloride?
The canonical SMILES for 5-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-2-fluorobenzenesulfonyl chloride is CCc1nc(COc2cc(F)c(S(=O)(=O)Cl)cc2Br)no1.
What is the InChIKey of 5-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-2-fluorobenzenesulfonyl chloride?
The InChIKey is MVIQCLJQKMEIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClFN2O4S/c1-2-11-15-10(16-20-11)5-19-8-4-7(14)9(3-6(8)12)21(13,17)18/h3-4H,2,5H2,1H3.
What are the key properties of 5-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-2-fluorobenzenesulfonyl chloride?
5-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-2-fluorobenzenesulfonyl chloride has a molecular weight of 399.63 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-2-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 82912610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).