2-[(2,4-dibromophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride

C13H17Br2ClO3S — CID 65003988

IUPAC2-[(2,4-dibromophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride
SMILESCCC(CC)(COc1ccc(Br)cc1Br)CS(=O)(=O)Cl
InChIInChI=1S/C13H17Br2ClO3S/c1-3-13(4-2,9-20(16,17)18)8-19-12-6-5-10(14)7-11(12)15/h5-7H,3-4,8-9H2,1-2H3
InChIKeyKRBHDXWTBYRQMP-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.97
Rot. Bonds7

About 2-[(2,4-dibromophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride

2-[(2,4-dibromophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride (PubChem CID 65003988) has the molecular formula C13H17Br2ClO3S and a molecular weight of 448.60 g/mol. Its IUPAC name is 2-[(2,4-dibromophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(2,4-dibromophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride
PubChem CID65003988
Molecular FormulaC13H17Br2ClO3S
Molecular Weight448.60 g/mol
Exact Mass445.90
IUPAC Name2-[(2,4-dibromophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride
SMILESCCC(CC)(COc1ccc(Br)cc1Br)CS(=O)(=O)Cl
InChIInChI=1S/C13H17Br2ClO3S/c1-3-13(4-2,9-20(16,17)18)8-19-12-6-5-10(14)7-11(12)15/h5-7H,3-4,8-9H2,1-2H3
InChIKeyKRBHDXWTBYRQMP-UHFFFAOYSA-N
XLogP4.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dibromophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride?
The IUPAC name of 2-[(2,4-dibromophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride (CID 65003988) is 2-[(2,4-dibromophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(2,4-dibromophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride?
The canonical SMILES for 2-[(2,4-dibromophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride is CCC(CC)(COc1ccc(Br)cc1Br)CS(=O)(=O)Cl.
What is the InChIKey of 2-[(2,4-dibromophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride?
The InChIKey is KRBHDXWTBYRQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2ClO3S/c1-3-13(4-2,9-20(16,17)18)8-19-12-6-5-10(14)7-11(12)15/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 2-[(2,4-dibromophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride?
2-[(2,4-dibromophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride has a molecular weight of 448.60 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dibromophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride is sourced from PubChem (CID 65003988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).