3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfanylbenzoic acid

C19H19F3O4S — CID 87622776

IUPAC3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfanylbenzoic acid
SMILESCc1c(Sc2ccc(OC(F)(F)F)cc2)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C19H19F3O4S/c1-10-14(9-13(18(2,3)4)16(23)15(10)17(24)25)27-12-7-5-11(6-8-12)26-19(20,21)22/h5-9,23H,1-4H3,(H,24,25)
InChIKeyREASSHMFPUHBAI-UHFFFAOYSA-N
MW400.42 g/mol
LogP5.75
Rot. Bonds4

About 3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfanylbenzoic acid

3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfanylbenzoic acid (PubChem CID 87622776) has the molecular formula C19H19F3O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is 3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfanylbenzoic acid
PubChem CID87622776
Molecular FormulaC19H19F3O4S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC Name3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfanylbenzoic acid
SMILESCc1c(Sc2ccc(OC(F)(F)F)cc2)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C19H19F3O4S/c1-10-14(9-13(18(2,3)4)16(23)15(10)17(24)25)27-12-7-5-11(6-8-12)26-19(20,21)22/h5-9,23H,1-4H3,(H,24,25)
InChIKeyREASSHMFPUHBAI-UHFFFAOYSA-N
XLogP5.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.42
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfanylbenzoic acid?
The IUPAC name of 3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfanylbenzoic acid (CID 87622776) is 3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfanylbenzoic acid?
The canonical SMILES for 3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfanylbenzoic acid is Cc1c(Sc2ccc(OC(F)(F)F)cc2)cc(C(C)(C)C)c(O)c1C(=O)O.
What is the InChIKey of 3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfanylbenzoic acid?
The InChIKey is REASSHMFPUHBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O4S/c1-10-14(9-13(18(2,3)4)16(23)15(10)17(24)25)27-12-7-5-11(6-8-12)26-19(20,21)22/h5-9,23H,1-4H3,(H,24,25).
What are the key properties of 3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfanylbenzoic acid?
3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfanylbenzoic acid has a molecular weight of 400.42 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 87622776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).