2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride

C14H20Cl2O3S — CID 65012677

IUPAC2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
SMILESCc1cc(Cl)cc(C)c1OCC(CS(=O)(=O)Cl)C(C)C
InChIInChI=1S/C14H20Cl2O3S/c1-9(2)12(8-20(16,17)18)7-19-14-10(3)5-13(15)6-11(14)4/h5-6,9,12H,7-8H2,1-4H3
InChIKeyXEBHHPQBOHGOAC-UHFFFAOYSA-N
MW339.28 g/mol
LogP4.18
Rot. Bonds6

About 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride

2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride (PubChem CID 65012677) has the molecular formula C14H20Cl2O3S and a molecular weight of 339.28 g/mol. Its IUPAC name is 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
PubChem CID65012677
Molecular FormulaC14H20Cl2O3S
Molecular Weight339.28 g/mol
Exact Mass338.05
IUPAC Name2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
SMILESCc1cc(Cl)cc(C)c1OCC(CS(=O)(=O)Cl)C(C)C
InChIInChI=1S/C14H20Cl2O3S/c1-9(2)12(8-20(16,17)18)7-19-14-10(3)5-13(15)6-11(14)4/h5-6,9,12H,7-8H2,1-4H3
InChIKeyXEBHHPQBOHGOAC-UHFFFAOYSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 65015399
2-[(4-chlorophenyl)methoxymethyl]-3-methylbutane-1-sulfonyl chloride
CID 65131172
2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 114677154
2-[(3-ethoxyphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013237
(2R)-3-(4-chloro-2,6-dimethylphenoxy)-2-methylpropan-1-amine
CID 44593042
2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013232
2-[(2-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013184
2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013280
2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65012781
3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65012527
5-chloro-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]-1,3-dimethylbenzene
CID 123242846
N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]-3-methylbutan-1-amine
CID 63507030

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
The IUPAC name of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride (CID 65012677) is 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
The canonical SMILES for 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride is Cc1cc(Cl)cc(C)c1OCC(CS(=O)(=O)Cl)C(C)C.
What is the InChIKey of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
The InChIKey is XEBHHPQBOHGOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2O3S/c1-9(2)12(8-20(16,17)18)7-19-14-10(3)5-13(15)6-11(14)4/h5-6,9,12H,7-8H2,1-4H3.
What are the key properties of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride has a molecular weight of 339.28 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride is sourced from PubChem (CID 65012677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).