[4-(trifluoromethyl)phenyl] (3R)-3-(4-chlorophenyl)sulfonylbutanoate

C17H14ClF3O4S — CID 6976175

IUPAC[4-(trifluoromethyl)phenyl] (3R)-3-(4-chlorophenyl)sulfonylbutanoate
SMILESC[C@H](CC(=O)Oc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClF3O4S/c1-11(26(23,24)15-8-4-13(18)5-9-15)10-16(22)25-14-6-2-12(3-7-14)17(19,20)21/h2-9,11H,10H2,1H3/t11-/m1/s1
InChIKeyQFBQSIRUCJRVMZ-LLVKDONJSA-N
MW406.81 g/mol
LogP4.52
Rot. Bonds5

About [4-(trifluoromethyl)phenyl] (3R)-3-(4-chlorophenyl)sulfonylbutanoate

[4-(trifluoromethyl)phenyl] (3R)-3-(4-chlorophenyl)sulfonylbutanoate (PubChem CID 6976175) has the molecular formula C17H14ClF3O4S and a molecular weight of 406.81 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] (3R)-3-(4-chlorophenyl)sulfonylbutanoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] (3R)-3-(4-chlorophenyl)sulfonylbutanoate
PubChem CID6976175
Molecular FormulaC17H14ClF3O4S
Molecular Weight406.81 g/mol
Exact Mass406.03
IUPAC Name[4-(trifluoromethyl)phenyl] (3R)-3-(4-chlorophenyl)sulfonylbutanoate
SMILESC[C@H](CC(=O)Oc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClF3O4S/c1-11(26(23,24)15-8-4-13(18)5-9-15)10-16(22)25-14-6-2-12(3-7-14)17(19,20)21/h2-9,11H,10H2,1H3/t11-/m1/s1
InChIKeyQFBQSIRUCJRVMZ-LLVKDONJSA-N
XLogP4.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.81
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (3R)-3-(4-chlorophenyl)sulfonylbutanoate
CID 42555577
(4-chlorophenyl) 3,4-dimethylpentanoate
CID 123230696
[(4-chlorophenyl)methylideneamino] 3-(4-chlorophenyl)sulfonylbutanoate
CID 2739093
2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 58198696
ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 58198449
(4-acetamidophenyl) 3-[4-(trifluoromethyl)phenyl]butanoate
CID 60584071
1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene
CID 154349381
[4-(trifluoromethyl)phenyl] carbonofluoridate
CID 10774714
4-chloro-N-methyl-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 58597499
1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate
CID 90353996
2-amino-4-(4-chlorophenoxy)-4-oxobutanoic acid;hydrochloride
CID 89350201
ethyl 3-(4-methylphenyl)sulfonylbutanoate
CID 54941265

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] (3R)-3-(4-chlorophenyl)sulfonylbutanoate?
The IUPAC name of [4-(trifluoromethyl)phenyl] (3R)-3-(4-chlorophenyl)sulfonylbutanoate (CID 6976175) is [4-(trifluoromethyl)phenyl] (3R)-3-(4-chlorophenyl)sulfonylbutanoate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] (3R)-3-(4-chlorophenyl)sulfonylbutanoate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] (3R)-3-(4-chlorophenyl)sulfonylbutanoate is C[C@H](CC(=O)Oc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] (3R)-3-(4-chlorophenyl)sulfonylbutanoate?
The InChIKey is QFBQSIRUCJRVMZ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H14ClF3O4S/c1-11(26(23,24)15-8-4-13(18)5-9-15)10-16(22)25-14-6-2-12(3-7-14)17(19,20)21/h2-9,11H,10H2,1H3/t11-/m1/s1.
What are the key properties of [4-(trifluoromethyl)phenyl] (3R)-3-(4-chlorophenyl)sulfonylbutanoate?
[4-(trifluoromethyl)phenyl] (3R)-3-(4-chlorophenyl)sulfonylbutanoate has a molecular weight of 406.81 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] (3R)-3-(4-chlorophenyl)sulfonylbutanoate is sourced from PubChem (CID 6976175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).