5-bromo-2-fluoro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzenesulfonyl chloride

C11H12BrClFNO5S — CID 82912591

IUPAC5-bromo-2-fluoro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESCOCCNC(=O)COc1cc(F)c(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C11H12BrClFNO5S/c1-19-3-2-15-11(16)6-20-9-5-8(14)10(4-7(9)12)21(13,17)18/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeySQLVQFCPLZODJN-UHFFFAOYSA-N
MW404.64 g/mol
LogP1.66
Rot. Bonds7

About 5-bromo-2-fluoro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzenesulfonyl chloride

5-bromo-2-fluoro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzenesulfonyl chloride (PubChem CID 82912591) has the molecular formula C11H12BrClFNO5S and a molecular weight of 404.64 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-fluoro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzenesulfonyl chloride
PubChem CID82912591
Molecular FormulaC11H12BrClFNO5S
Molecular Weight404.64 g/mol
Exact Mass402.93
IUPAC Name5-bromo-2-fluoro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESCOCCNC(=O)COc1cc(F)c(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C11H12BrClFNO5S/c1-19-3-2-15-11(16)6-20-9-5-8(14)10(4-7(9)12)21(13,17)18/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeySQLVQFCPLZODJN-UHFFFAOYSA-N
XLogP1.66
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-fluoro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzenesulfonyl chloride (CID 82912591) is 5-bromo-2-fluoro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-fluoro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-fluoro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzenesulfonyl chloride is COCCNC(=O)COc1cc(F)c(S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 5-bromo-2-fluoro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The InChIKey is SQLVQFCPLZODJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClFNO5S/c1-19-3-2-15-11(16)6-20-9-5-8(14)10(4-7(9)12)21(13,17)18/h4-5H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 5-bromo-2-fluoro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzenesulfonyl chloride?
5-bromo-2-fluoro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzenesulfonyl chloride has a molecular weight of 404.64 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82912591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).