2-[(5-bromo-2-chlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride

C13H17BrCl2O3S — CID 65004134

IUPAC2-[(5-bromo-2-chlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride
SMILESCCC(CC)(COc1cc(Br)ccc1Cl)CS(=O)(=O)Cl
InChIInChI=1S/C13H17BrCl2O3S/c1-3-13(4-2,9-20(16,17)18)8-19-12-7-10(14)5-6-11(12)15/h5-7H,3-4,8-9H2,1-2H3
InChIKeyZZJOQSAYZJNOPD-UHFFFAOYSA-N
MW404.15 g/mol
LogP4.86
Rot. Bonds7

About 2-[(5-bromo-2-chlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride

2-[(5-bromo-2-chlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride (PubChem CID 65004134) has the molecular formula C13H17BrCl2O3S and a molecular weight of 404.15 g/mol. Its IUPAC name is 2-[(5-bromo-2-chlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(5-bromo-2-chlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride
PubChem CID65004134
Molecular FormulaC13H17BrCl2O3S
Molecular Weight404.15 g/mol
Exact Mass401.95
IUPAC Name2-[(5-bromo-2-chlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride
SMILESCCC(CC)(COc1cc(Br)ccc1Cl)CS(=O)(=O)Cl
InChIInChI=1S/C13H17BrCl2O3S/c1-3-13(4-2,9-20(16,17)18)8-19-12-7-10(14)5-6-11(12)15/h5-7H,3-4,8-9H2,1-2H3
InChIKeyZZJOQSAYZJNOPD-UHFFFAOYSA-N
XLogP4.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.15
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(5-bromo-2-chlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-chlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride?
The IUPAC name of 2-[(5-bromo-2-chlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride (CID 65004134) is 2-[(5-bromo-2-chlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(5-bromo-2-chlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride?
The canonical SMILES for 2-[(5-bromo-2-chlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride is CCC(CC)(COc1cc(Br)ccc1Cl)CS(=O)(=O)Cl.
What is the InChIKey of 2-[(5-bromo-2-chlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride?
The InChIKey is ZZJOQSAYZJNOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrCl2O3S/c1-3-13(4-2,9-20(16,17)18)8-19-12-7-10(14)5-6-11(12)15/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 2-[(5-bromo-2-chlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride?
2-[(5-bromo-2-chlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride has a molecular weight of 404.15 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-chlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride is sourced from PubChem (CID 65004134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).