2,2-dimethyl-3-[2-(trifluoromethyl)phenoxy]propane-1-sulfonyl chloride

C12H14ClF3O3S — CID 64999252

IUPAC2,2-dimethyl-3-[2-(trifluoromethyl)phenoxy]propane-1-sulfonyl chloride
SMILESCC(C)(COc1ccccc1C(F)(F)F)CS(=O)(=O)Cl
InChIInChI=1S/C12H14ClF3O3S/c1-11(2,8-20(13,17)18)7-19-10-6-4-3-5-9(10)12(14,15)16/h3-6H,7-8H2,1-2H3
InChIKeyNZIVKCXKOZWQEW-UHFFFAOYSA-N
MW330.76 g/mol
LogP3.68
Rot. Bonds5

About 2,2-dimethyl-3-[2-(trifluoromethyl)phenoxy]propane-1-sulfonyl chloride

2,2-dimethyl-3-[2-(trifluoromethyl)phenoxy]propane-1-sulfonyl chloride (PubChem CID 64999252) has the molecular formula C12H14ClF3O3S and a molecular weight of 330.76 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-(trifluoromethyl)phenoxy]propane-1-sulfonyl chloride.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-(trifluoromethyl)phenoxy]propane-1-sulfonyl chloride
PubChem CID64999252
Molecular FormulaC12H14ClF3O3S
Molecular Weight330.76 g/mol
Exact Mass330.03
IUPAC Name2,2-dimethyl-3-[2-(trifluoromethyl)phenoxy]propane-1-sulfonyl chloride
SMILESCC(C)(COc1ccccc1C(F)(F)F)CS(=O)(=O)Cl
InChIInChI=1S/C12H14ClF3O3S/c1-11(2,8-20(13,17)18)7-19-10-6-4-3-5-9(10)12(14,15)16/h3-6H,7-8H2,1-2H3
InChIKeyNZIVKCXKOZWQEW-UHFFFAOYSA-N
XLogP3.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.76
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxyphenyl)-2-methylpropane-1-sulfonyl chloride
CID 82303075
2-methyl-2-[2-(trifluoromethyl)phenoxy]butan-1-amine
CID 62354628
3-(3-bromo-4-fluorophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 83233942
3-(2-tert-butylphenoxy)-2,2-dimethylpropan-1-amine
CID 79018629
1-methoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-one
CID 107507935
1-(2-methoxyethoxy)-2-(trifluoromethyl)benzene
CID 25185445
N-tert-butyl-2-[[2-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine
CID 103066757
1-[2-(trifluoromethyl)phenoxy]pentan-2-one
CID 62041643
3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 114418194
3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 64999520
3-(6-bromonaphthalen-2-yl)oxy-2,2-dimethylpropane-1-sulfonyl chloride
CID 64999806
ethane;1-phenylmethoxy-2-(trifluoromethyl)benzene
CID 144801001

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-(trifluoromethyl)phenoxy]propane-1-sulfonyl chloride?
The IUPAC name of 2,2-dimethyl-3-[2-(trifluoromethyl)phenoxy]propane-1-sulfonyl chloride (CID 64999252) is 2,2-dimethyl-3-[2-(trifluoromethyl)phenoxy]propane-1-sulfonyl chloride.
What is the SMILES notation for 2,2-dimethyl-3-[2-(trifluoromethyl)phenoxy]propane-1-sulfonyl chloride?
The canonical SMILES for 2,2-dimethyl-3-[2-(trifluoromethyl)phenoxy]propane-1-sulfonyl chloride is CC(C)(COc1ccccc1C(F)(F)F)CS(=O)(=O)Cl.
What is the InChIKey of 2,2-dimethyl-3-[2-(trifluoromethyl)phenoxy]propane-1-sulfonyl chloride?
The InChIKey is NZIVKCXKOZWQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3O3S/c1-11(2,8-20(13,17)18)7-19-10-6-4-3-5-9(10)12(14,15)16/h3-6H,7-8H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-[2-(trifluoromethyl)phenoxy]propane-1-sulfonyl chloride?
2,2-dimethyl-3-[2-(trifluoromethyl)phenoxy]propane-1-sulfonyl chloride has a molecular weight of 330.76 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-(trifluoromethyl)phenoxy]propane-1-sulfonyl chloride is sourced from PubChem (CID 64999252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).