2-[(2,5-dichlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride

C13H17Cl3O3S — CID 64998973

IUPAC2-[(2,5-dichlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride
SMILESCCC(CC)(COc1cc(Cl)ccc1Cl)CS(=O)(=O)Cl
InChIInChI=1S/C13H17Cl3O3S/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
InChIKeyKXPJOKGEUZKGGJ-UHFFFAOYSA-N
MW359.70 g/mol
LogP4.75
Rot. Bonds7

About 2-[(2,5-dichlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride

2-[(2,5-dichlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride (PubChem CID 64998973) has the molecular formula C13H17Cl3O3S and a molecular weight of 359.70 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(2,5-dichlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride
PubChem CID64998973
Molecular FormulaC13H17Cl3O3S
Molecular Weight359.70 g/mol
Exact Mass358.00
IUPAC Name2-[(2,5-dichlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride
SMILESCCC(CC)(COc1cc(Cl)ccc1Cl)CS(=O)(=O)Cl
InChIInChI=1S/C13H17Cl3O3S/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
InChIKeyKXPJOKGEUZKGGJ-UHFFFAOYSA-N
XLogP4.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.70
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-chlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride
CID 65004134
2-[(2,4-dibromophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride
CID 65003988
1,4-dichloro-2-(2,2-dimethylpropoxy)benzene
CID 66988103
2-ethyl-2-[(4-ethylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65003476
10-(2,5-dichlorophenoxy)decane-1-sulfonyl chloride
CID 160754302
1-(2,5-dichlorophenoxy)pentan-3-one
CID 39349556
ethyl 4-(2,5-dichlorophenoxy)-3-oxobutanoate
CID 60644149
2-(2,5-dichlorophenoxy)-1-(4-ethylphenyl)ethanone
CID 60623167
(2R)-1-(2,5-dichlorophenoxy)propan-2-ol
CID 106933028
1,4-dichloro-2-[2-[(2,5-dichlorophenoxy)methyl]prop-2-enoxy]benzene
CID 154157151
1,4-dichloro-2-(3-ethoxypropoxy)benzene
CID 79005556
2-(2,4-dichlorophenyl)-2-methylpropane-1-sulfonyl chloride
CID 82308452

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride?
The IUPAC name of 2-[(2,5-dichlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride (CID 64998973) is 2-[(2,5-dichlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(2,5-dichlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride?
The canonical SMILES for 2-[(2,5-dichlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride is CCC(CC)(COc1cc(Cl)ccc1Cl)CS(=O)(=O)Cl.
What is the InChIKey of 2-[(2,5-dichlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride?
The InChIKey is KXPJOKGEUZKGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl3O3S/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-[(2,5-dichlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride?
2-[(2,5-dichlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride has a molecular weight of 359.70 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride is sourced from PubChem (CID 64998973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).