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

C19H19F3O6S — CID 11962602

IUPAC3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonylbenzoic acid
SMILESCc1c(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C19H19F3O6S/c1-10-14(9-13(18(2,3)4)16(23)15(10)17(24)25)29(26,27)12-7-5-11(6-8-12)28-19(20,21)22/h5-9,23H,1-4H3,(H,24,25)
InChIKeyPOWIKJOOYKGVKB-UHFFFAOYSA-N
MW432.42 g/mol
LogP4.43
Rot. Bonds4

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

3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonylbenzoic acid (PubChem CID 11962602) has the molecular formula C19H19F3O6S and a molecular weight of 432.42 g/mol. Its IUPAC name is 3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonylbenzoic acid
PubChem CID11962602
Molecular FormulaC19H19F3O6S
Molecular Weight432.42 g/mol
Exact Mass432.09
IUPAC Name3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonylbenzoic acid
SMILESCc1c(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C19H19F3O6S/c1-10-14(9-13(18(2,3)4)16(23)15(10)17(24)25)29(26,27)12-7-5-11(6-8-12)28-19(20,21)22/h5-9,23H,1-4H3,(H,24,25)
InChIKeyPOWIKJOOYKGVKB-UHFFFAOYSA-N
XLogP4.43
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonylbenzoic acid?
The IUPAC name of 3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonylbenzoic acid (CID 11962602) is 3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonylbenzoic acid.
What is the SMILES notation for 3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonylbenzoic acid?
The canonical SMILES for 3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonylbenzoic acid is Cc1c(S(=O)(=O)c2ccc(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]sulfonylbenzoic acid?
The InChIKey is POWIKJOOYKGVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O6S/c1-10-14(9-13(18(2,3)4)16(23)15(10)17(24)25)29(26,27)12-7-5-11(6-8-12)28-19(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]sulfonylbenzoic acid?
3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonylbenzoic acid has a molecular weight of 432.42 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonylbenzoic acid is sourced from PubChem (CID 11962602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).