3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid

C20H21F3O3S — CID 11962517

IUPAC3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
SMILESCc1c(SCc2ccccc2C(F)(F)F)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C20H21F3O3S/c1-11-15(9-14(19(2,3)4)17(24)16(11)18(25)26)27-10-12-7-5-6-8-13(12)20(21,22)23/h5-9,24H,10H2,1-4H3,(H,25,26)
InChIKeyUSCADIULGBDFBJ-UHFFFAOYSA-N
MW398.45 g/mol
LogP6.01
Rot. Bonds4

About 3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid

3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid (PubChem CID 11962517) has the molecular formula C20H21F3O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
PubChem CID11962517
Molecular FormulaC20H21F3O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
SMILESCc1c(SCc2ccccc2C(F)(F)F)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C20H21F3O3S/c1-11-15(9-14(19(2,3)4)17(24)16(11)18(25)26)27-10-12-7-5-6-8-13(12)20(21,22)23/h5-9,24H,10H2,1-4H3,(H,25,26)
InChIKeyUSCADIULGBDFBJ-UHFFFAOYSA-N
XLogP6.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid?
The IUPAC name of 3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid (CID 11962517) is 3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid?
The canonical SMILES for 3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid is Cc1c(SCc2ccccc2C(F)(F)F)cc(C(C)(C)C)c(O)c1C(=O)O.
What is the InChIKey of 3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid?
The InChIKey is USCADIULGBDFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O3S/c1-11-15(9-14(19(2,3)4)17(24)16(11)18(25)26)27-10-12-7-5-6-8-13(12)20(21,22)23/h5-9,24H,10H2,1-4H3,(H,25,26).
What are the key properties of 3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid?
3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid has a molecular weight of 398.45 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 11962517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).