tert-butyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylbenzoate

C19H16F6O2S — CID 142587831

IUPACtert-butyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESCC(C)(C)OC(=O)c1c(Sc2cccc(C(F)(F)F)c2)cccc1C(F)(F)F
InChIInChI=1S/C19H16F6O2S/c1-17(2,3)27-16(26)15-13(19(23,24)25)8-5-9-14(15)28-12-7-4-6-11(10-12)18(20,21)22/h4-10H,1-3H3
InChIKeyPDSMXCBNXMITIY-UHFFFAOYSA-N
MW422.39 g/mol
LogP6.83
Rot. Bonds3

About tert-butyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylbenzoate

tert-butyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylbenzoate (PubChem CID 142587831) has the molecular formula C19H16F6O2S and a molecular weight of 422.39 g/mol. Its IUPAC name is tert-butyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylbenzoate
PubChem CID142587831
Molecular FormulaC19H16F6O2S
Molecular Weight422.39 g/mol
Exact Mass422.08
IUPAC Nametert-butyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESCC(C)(C)OC(=O)c1c(Sc2cccc(C(F)(F)F)c2)cccc1C(F)(F)F
InChIInChI=1S/C19H16F6O2S/c1-17(2,3)27-16(26)15-13(19(23,24)25)8-5-9-14(15)28-12-7-4-6-11(10-12)18(20,21)22/h4-10H,1-3H3
InChIKeyPDSMXCBNXMITIY-UHFFFAOYSA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzoic acid, 2-[3,5-di(trifluoromethyl)benzoylthio]-, methyl ester
CID 617818
Methyl 2,4-bis(4-fluorophenyl)-6-methylsulfanylbenzoate
CID 15262778
Baloxavir Marboxil Impurity 32
CID 146304634
2-Phenylsulfanyl-benzoic acid methyl ester
CID 12963477
2-(Methylthio)benzoic acid, 2-fluoro-6-(trifluoromethyl)benzyl ester
CID 91715797
2-(Methylthio)benzoic heptafluorobutyric anhydride
CID 91721061
2-(Methylthio)benzoic pentafluoropropionic anhydride
CID 91721062
2-(Methylthio)benzoic trifluoroacetic anhydride
CID 91721063
3-(Methylthio)benzoic trifluoroacetic anhydride
CID 91721093
2-(Methylthio)benzoic acid, 2-(trifluoromethyl)benzyl ester
CID 91721098
4-(Methylthio)benzoic acid, 2-(trifluoromethyl)benzyl ester
CID 91721114
4-(Methylthio)benzoic acid, 2-fluoro-6-(trifluoromethyl)benzyl ester
CID 91721137

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylbenzoate?
The IUPAC name of tert-butyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylbenzoate (CID 142587831) is tert-butyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylbenzoate.
What is the SMILES notation for tert-butyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylbenzoate?
The canonical SMILES for tert-butyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylbenzoate is CC(C)(C)OC(=O)c1c(Sc2cccc(C(F)(F)F)c2)cccc1C(F)(F)F.
What is the InChIKey of tert-butyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylbenzoate?
The InChIKey is PDSMXCBNXMITIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6O2S/c1-17(2,3)27-16(26)15-13(19(23,24)25)8-5-9-14(15)28-12-7-4-6-11(10-12)18(20,21)22/h4-10H,1-3H3.
What are the key properties of tert-butyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylbenzoate?
tert-butyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylbenzoate has a molecular weight of 422.39 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylbenzoate is sourced from PubChem (CID 142587831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).