[(2R)-4,4,4-trifluoro-2-methyl-1-(4-methylsulfonylphenyl)butan-2-yl] 2-chloroacetate

C14H16ClF3O4S — CID 57040335

IUPAC[(2R)-4,4,4-trifluoro-2-methyl-1-(4-methylsulfonylphenyl)butan-2-yl] 2-chloroacetate
SMILESC[C@@](Cc1ccc(S(C)(=O)=O)cc1)(CC(F)(F)F)OC(=O)CCl
InChIInChI=1S/C14H16ClF3O4S/c1-13(9-14(16,17)18,22-12(19)8-15)7-10-3-5-11(6-4-10)23(2,20)21/h3-6H,7-9H2,1-2H3/t13-/m1/s1
InChIKeyMYJSQFVJGZYNBN-CYBMUJFWSA-N
MW372.79 g/mol
LogP3.13
Rot. Bonds6

About [(2R)-4,4,4-trifluoro-2-methyl-1-(4-methylsulfonylphenyl)butan-2-yl] 2-chloroacetate

[(2R)-4,4,4-trifluoro-2-methyl-1-(4-methylsulfonylphenyl)butan-2-yl] 2-chloroacetate (PubChem CID 57040335) has the molecular formula C14H16ClF3O4S and a molecular weight of 372.79 g/mol. Its IUPAC name is [(2R)-4,4,4-trifluoro-2-methyl-1-(4-methylsulfonylphenyl)butan-2-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(2R)-4,4,4-trifluoro-2-methyl-1-(4-methylsulfonylphenyl)butan-2-yl] 2-chloroacetate
PubChem CID57040335
Molecular FormulaC14H16ClF3O4S
Molecular Weight372.79 g/mol
Exact Mass372.04
IUPAC Name[(2R)-4,4,4-trifluoro-2-methyl-1-(4-methylsulfonylphenyl)butan-2-yl] 2-chloroacetate
SMILESC[C@@](Cc1ccc(S(C)(=O)=O)cc1)(CC(F)(F)F)OC(=O)CCl
InChIInChI=1S/C14H16ClF3O4S/c1-13(9-14(16,17)18,22-12(19)8-15)7-10-3-5-11(6-4-10)23(2,20)21/h3-6H,7-9H2,1-2H3/t13-/m1/s1
InChIKeyMYJSQFVJGZYNBN-CYBMUJFWSA-N
XLogP3.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-chloroacetate
CID 22114231
2-methyl-1-(4-methylsulfonylphenyl)propan-2-ol
CID 19066239
2-[(2-methylpropan-2-yl)oxy]-2-[(4-methylsulfonylphenyl)methyl]propanedioic acid
CID 135197357
2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide
CID 91661460
methyl 4-(4-methylsulfonylanilino)butanoate
CID 43216471
(4-methylsulfonylphenyl)methyl carbonochloridate
CID 87610432
methylsulfonyl 2-(4-methylsulfonylphenyl)acetate
CID 91440491
2,2,2-trifluoro-N-[(4-methylsulfonylphenyl)methyl]acetamide
CID 62728038
dichloromethane;1-methyl-4-methylsulfonylbenzene
CID 175095378
4-methylsulfonyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 47043794
1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
CID 116841572
methyl 4-(4-methylsulfonylphenyl)butanoate
CID 98784574

Frequently Asked Questions

What is the IUPAC name of [(2R)-4,4,4-trifluoro-2-methyl-1-(4-methylsulfonylphenyl)butan-2-yl] 2-chloroacetate?
The IUPAC name of [(2R)-4,4,4-trifluoro-2-methyl-1-(4-methylsulfonylphenyl)butan-2-yl] 2-chloroacetate (CID 57040335) is [(2R)-4,4,4-trifluoro-2-methyl-1-(4-methylsulfonylphenyl)butan-2-yl] 2-chloroacetate.
What is the SMILES notation for [(2R)-4,4,4-trifluoro-2-methyl-1-(4-methylsulfonylphenyl)butan-2-yl] 2-chloroacetate?
The canonical SMILES for [(2R)-4,4,4-trifluoro-2-methyl-1-(4-methylsulfonylphenyl)butan-2-yl] 2-chloroacetate is C[C@@](Cc1ccc(S(C)(=O)=O)cc1)(CC(F)(F)F)OC(=O)CCl.
What is the InChIKey of [(2R)-4,4,4-trifluoro-2-methyl-1-(4-methylsulfonylphenyl)butan-2-yl] 2-chloroacetate?
The InChIKey is MYJSQFVJGZYNBN-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16ClF3O4S/c1-13(9-14(16,17)18,22-12(19)8-15)7-10-3-5-11(6-4-10)23(2,20)21/h3-6H,7-9H2,1-2H3/t13-/m1/s1.
What are the key properties of [(2R)-4,4,4-trifluoro-2-methyl-1-(4-methylsulfonylphenyl)butan-2-yl] 2-chloroacetate?
[(2R)-4,4,4-trifluoro-2-methyl-1-(4-methylsulfonylphenyl)butan-2-yl] 2-chloroacetate has a molecular weight of 372.79 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4,4,4-trifluoro-2-methyl-1-(4-methylsulfonylphenyl)butan-2-yl] 2-chloroacetate is sourced from PubChem (CID 57040335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).