5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid

C20H18F6O3S — CID 87622690

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
SMILESCc1c(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C20H18F6O3S/c1-9-14(8-13(18(2,3)4)16(27)15(9)17(28)29)30-12-6-10(19(21,22)23)5-11(7-12)20(24,25)26/h5-8,27H,1-4H3,(H,28,29)
InChIKeyWPCLQAZTDWQGLU-UHFFFAOYSA-N
MW452.42 g/mol
LogP6.89
Rot. Bonds3

About 5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid

5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid (PubChem CID 87622690) has the molecular formula C20H18F6O3S and a molecular weight of 452.42 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
PubChem CID87622690
Molecular FormulaC20H18F6O3S
Molecular Weight452.42 g/mol
Exact Mass452.09
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
SMILESCc1c(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C20H18F6O3S/c1-9-14(8-13(18(2,3)4)16(27)15(9)17(28)29)30-12-6-10(19(21,22)23)5-11(7-12)20(24,25)26/h5-8,27H,1-4H3,(H,28,29)
InChIKeyWPCLQAZTDWQGLU-UHFFFAOYSA-N
XLogP6.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid (CID 87622690) is 5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid is Cc1c(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(C)(C)C)c(O)c1C(=O)O.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid?
The InChIKey is WPCLQAZTDWQGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6O3S/c1-9-14(8-13(18(2,3)4)16(27)15(9)17(28)29)30-12-6-10(19(21,22)23)5-11(7-12)20(24,25)26/h5-8,27H,1-4H3,(H,28,29).
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid?
5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid has a molecular weight of 452.42 g/mol, XLogP of 6.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid is sourced from PubChem (CID 87622690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).