2-ethyl-2-[(2,3,5-trimethylphenoxy)methyl]butane-1-sulfonyl chloride

C16H25ClO3S — CID 65004130

IUPAC2-ethyl-2-[(2,3,5-trimethylphenoxy)methyl]butane-1-sulfonyl chloride
SMILESCCC(CC)(COc1cc(C)cc(C)c1C)CS(=O)(=O)Cl
InChIInChI=1S/C16H25ClO3S/c1-6-16(7-2,11-21(17,18)19)10-20-15-9-12(3)8-13(4)14(15)5/h8-9H,6-7,10-11H2,1-5H3
InChIKeyCIOUIJWXHXGWNR-UHFFFAOYSA-N
MW332.89 g/mol
LogP4.37
Rot. Bonds7

About 2-ethyl-2-[(2,3,5-trimethylphenoxy)methyl]butane-1-sulfonyl chloride

2-ethyl-2-[(2,3,5-trimethylphenoxy)methyl]butane-1-sulfonyl chloride (PubChem CID 65004130) has the molecular formula C16H25ClO3S and a molecular weight of 332.89 g/mol. Its IUPAC name is 2-ethyl-2-[(2,3,5-trimethylphenoxy)methyl]butane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-ethyl-2-[(2,3,5-trimethylphenoxy)methyl]butane-1-sulfonyl chloride
PubChem CID65004130
Molecular FormulaC16H25ClO3S
Molecular Weight332.89 g/mol
Exact Mass332.12
IUPAC Name2-ethyl-2-[(2,3,5-trimethylphenoxy)methyl]butane-1-sulfonyl chloride
SMILESCCC(CC)(COc1cc(C)cc(C)c1C)CS(=O)(=O)Cl
InChIInChI=1S/C16H25ClO3S/c1-6-16(7-2,11-21(17,18)19)10-20-15-9-12(3)8-13(4)14(15)5/h8-9H,6-7,10-11H2,1-5H3
InChIKeyCIOUIJWXHXGWNR-UHFFFAOYSA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.89
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-[(2,3,5-trimethylphenoxy)methyl]butane-1-sulfonamide
CID 65003897
2-[(2,5-dichlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride
CID 64998973
2-[(2,4-dibromophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride
CID 65003988
2-[(5-bromo-2-chlorophenoxy)methyl]-2-ethylbutane-1-sulfonyl chloride
CID 65004134
2-[(2,3-dimethylphenoxy)methyl]-2-ethylbutane-1-sulfonamide
CID 65003591
2-ethyl-2-[(4-ethylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65003476
1-(3-bromo-2,2-dimethylpropoxy)-2,3,5-trimethylbenzene
CID 64995454
1-amino-2-methyl-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 64812758
2,2-dimethyl-N-propyl-3-(2,3,5-trimethylphenoxy)propan-1-amine
CID 79626726
2-ethyl-2-(1-phenylethoxymethyl)butane-1-sulfonyl chloride
CID 65003433
3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride
CID 82915232
N,2-dimethyl-2-(2,3,5-trimethylphenoxy)butan-1-amine
CID 62353838

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2,3,5-trimethylphenoxy)methyl]butane-1-sulfonyl chloride?
The IUPAC name of 2-ethyl-2-[(2,3,5-trimethylphenoxy)methyl]butane-1-sulfonyl chloride (CID 65004130) is 2-ethyl-2-[(2,3,5-trimethylphenoxy)methyl]butane-1-sulfonyl chloride.
What is the SMILES notation for 2-ethyl-2-[(2,3,5-trimethylphenoxy)methyl]butane-1-sulfonyl chloride?
The canonical SMILES for 2-ethyl-2-[(2,3,5-trimethylphenoxy)methyl]butane-1-sulfonyl chloride is CCC(CC)(COc1cc(C)cc(C)c1C)CS(=O)(=O)Cl.
What is the InChIKey of 2-ethyl-2-[(2,3,5-trimethylphenoxy)methyl]butane-1-sulfonyl chloride?
The InChIKey is CIOUIJWXHXGWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO3S/c1-6-16(7-2,11-21(17,18)19)10-20-15-9-12(3)8-13(4)14(15)5/h8-9H,6-7,10-11H2,1-5H3.
What are the key properties of 2-ethyl-2-[(2,3,5-trimethylphenoxy)methyl]butane-1-sulfonyl chloride?
2-ethyl-2-[(2,3,5-trimethylphenoxy)methyl]butane-1-sulfonyl chloride has a molecular weight of 332.89 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2,3,5-trimethylphenoxy)methyl]butane-1-sulfonyl chloride is sourced from PubChem (CID 65004130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).