5-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzenesulfonyl chloride

C11H11ClF3NO4S — CID 82911879

IUPAC5-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzenesulfonyl chloride
SMILESCc1ccc(OCC(=O)NCC(F)(F)F)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H11ClF3NO4S/c1-7-2-3-8(9(4-7)21(12,18)19)20-5-10(17)16-6-11(13,14)15/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyDLYXFSVFDJRXKH-UHFFFAOYSA-N
MW345.73 g/mol
LogP1.98
Rot. Bonds5

About 5-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzenesulfonyl chloride

5-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzenesulfonyl chloride (PubChem CID 82911879) has the molecular formula C11H11ClF3NO4S and a molecular weight of 345.73 g/mol. Its IUPAC name is 5-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzenesulfonyl chloride
PubChem CID82911879
Molecular FormulaC11H11ClF3NO4S
Molecular Weight345.73 g/mol
Exact Mass345.00
IUPAC Name5-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzenesulfonyl chloride
SMILESCc1ccc(OCC(=O)NCC(F)(F)F)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H11ClF3NO4S/c1-7-2-3-8(9(4-7)21(12,18)19)20-5-10(17)16-6-11(13,14)15/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyDLYXFSVFDJRXKH-UHFFFAOYSA-N
XLogP1.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.73
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride
CID 82909707
5-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82911896
2-(2-acetyl-5-methylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 60701199
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 78759979
2-(4-fluoro-2-sulfamoylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 82917421
2-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 63650448
2-[2-(dimethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride
CID 82910026
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 78947410
5-methyl-2-(2-oxo-2-piperidin-1-ylethoxy)benzenesulfonyl chloride
CID 82911716
2-(3,5-dimethylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 60624693
3-chlorosulfonyl-4-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
CID 82913683
2-(5-amino-2-methylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 54961587

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzenesulfonyl chloride?
The IUPAC name of 5-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzenesulfonyl chloride (CID 82911879) is 5-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzenesulfonyl chloride is Cc1ccc(OCC(=O)NCC(F)(F)F)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 5-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzenesulfonyl chloride?
The InChIKey is DLYXFSVFDJRXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO4S/c1-7-2-3-8(9(4-7)21(12,18)19)20-5-10(17)16-6-11(13,14)15/h2-4H,5-6H2,1H3,(H,16,17).
What are the key properties of 5-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzenesulfonyl chloride?
5-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzenesulfonyl chloride has a molecular weight of 345.73 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82911879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).