methyl 2-[3,5-bis(trifluoromethyl)benzoyl]sulfanylbenzoate

C17H10F6O3S — CID 617818

IUPACmethyl 2-[3,5-bis(trifluoromethyl)benzoyl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1SC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H10F6O3S/c1-26-14(24)12-4-2-3-5-13(12)27-15(25)9-6-10(16(18,19)20)8-11(7-9)17(21,22)23/h2-8H,1H3
InChIKeyUITIUQKTRHTXQI-UHFFFAOYSA-N
MW408.32 g/mol
LogP5.44
Rot. Bonds3

About methyl 2-[3,5-bis(trifluoromethyl)benzoyl]sulfanylbenzoate

methyl 2-[3,5-bis(trifluoromethyl)benzoyl]sulfanylbenzoate (PubChem CID 617818) has the molecular formula C17H10F6O3S and a molecular weight of 408.32 g/mol. Its IUPAC name is methyl 2-[3,5-bis(trifluoromethyl)benzoyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[3,5-bis(trifluoromethyl)benzoyl]sulfanylbenzoate
PubChem CID617818
Molecular FormulaC17H10F6O3S
Molecular Weight408.32 g/mol
Exact Mass408.03
IUPAC Namemethyl 2-[3,5-bis(trifluoromethyl)benzoyl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1SC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H10F6O3S/c1-26-14(24)12-4-2-3-5-13(12)27-15(25)9-6-10(16(18,19)20)8-11(7-9)17(21,22)23/h2-8H,1H3
InChIKeyUITIUQKTRHTXQI-UHFFFAOYSA-N
XLogP5.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.32
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzoic acid, 2-(methylthio)-, methyl ester
CID 279586
methyl 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate
CID 14776662
Mls002667962
CID 245826
Benzoic acid, 2-((3-(trifluoromethyl)phenyl)thio)-
CID 27735
2-Phenylthio-5-trifluoromethylbenzoic acid
CID 104231
Dimethyl 4,4'-sulphonyldibenzoate
CID 77583
Methyl 2-[(2-methoxy-2-oxoethyl)thio]benzoate
CID 223910
methyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
CID 9799643
Dimethyl 2,2'-dithiobisbenzoate
CID 79574
(2-Ethoxycarbonylphenyl)-octadecyl-propylsulfanium
CID 4581100
Methyl 3-((phenylthio)methyl)benzoate
CID 15664721
3-Trifluoromethylbenzoic anhydride
CID 599431

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-bis(trifluoromethyl)benzoyl]sulfanylbenzoate?
The IUPAC name of methyl 2-[3,5-bis(trifluoromethyl)benzoyl]sulfanylbenzoate (CID 617818) is methyl 2-[3,5-bis(trifluoromethyl)benzoyl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[3,5-bis(trifluoromethyl)benzoyl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[3,5-bis(trifluoromethyl)benzoyl]sulfanylbenzoate is COC(=O)c1ccccc1SC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[3,5-bis(trifluoromethyl)benzoyl]sulfanylbenzoate?
The InChIKey is UITIUQKTRHTXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6O3S/c1-26-14(24)12-4-2-3-5-13(12)27-15(25)9-6-10(16(18,19)20)8-11(7-9)17(21,22)23/h2-8H,1H3.
What are the key properties of methyl 2-[3,5-bis(trifluoromethyl)benzoyl]sulfanylbenzoate?
methyl 2-[3,5-bis(trifluoromethyl)benzoyl]sulfanylbenzoate has a molecular weight of 408.32 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-bis(trifluoromethyl)benzoyl]sulfanylbenzoate is sourced from PubChem (CID 617818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).