[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate

C24H16F3NO4S — CID 56597856

IUPAC[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C24H16F3NO4S/c1-33(30,31)18-8-3-6-16(14-18)23(29)32-17-7-2-5-15(13-17)19-11-12-28-22-20(19)9-4-10-21(22)24(25,26)27/h2-14H,1H3
InChIKeyDMBMZYBRXVXPBK-UHFFFAOYSA-N
MW471.46 g/mol
LogP5.54
Rot. Bonds4

About [3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate

[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate (PubChem CID 56597856) has the molecular formula C24H16F3NO4S and a molecular weight of 471.46 g/mol. Its IUPAC name is [3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate
PubChem CID56597856
Molecular FormulaC24H16F3NO4S
Molecular Weight471.46 g/mol
Exact Mass471.08
IUPAC Name[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C24H16F3NO4S/c1-33(30,31)18-8-3-6-16(14-18)23(29)32-17-7-2-5-15(13-17)19-11-12-28-22-20(19)9-4-10-21(22)24(25,26)27/h2-14H,1H3
InChIKeyDMBMZYBRXVXPBK-UHFFFAOYSA-N
XLogP5.54
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate
CID 56597859
4-[4-(3-methylsulfonylphenyl)-2-pyridinyl]-8-(trifluoromethyl)quinoline
CID 68877332
[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-(dimethylsulfamoyl)benzoate
CID 56597860
4-[3-(4-methyl-3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 25101685
[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
CID 91451089
2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid
CID 66913937
4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carbonitrile;4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carboxylic acid
CID 159890610
4-[3-(4-fluoro-3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
CID 46887891
methane;4-[3-(3-piperidin-4-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 143659754
4-[3-(3-prop-1-enylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
CID 154136730
3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 25100150
N-propan-2-yl-3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide
CID 68875904

Frequently Asked Questions

What is the IUPAC name of [3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate?
The IUPAC name of [3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate (CID 56597856) is [3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate?
The canonical SMILES for [3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate is CS(=O)(=O)c1cccc(C(=O)Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of [3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate?
The InChIKey is DMBMZYBRXVXPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NO4S/c1-33(30,31)18-8-3-6-16(14-18)23(29)32-17-7-2-5-15(13-17)19-11-12-28-22-20(19)9-4-10-21(22)24(25,26)27/h2-14H,1H3.
What are the key properties of [3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate?
[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate has a molecular weight of 471.46 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate is sourced from PubChem (CID 56597856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).