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

C20H21F3O5S — CID 11962558

IUPAC3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCc1c(S(=O)(=O)Cc2ccccc2C(F)(F)F)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C20H21F3O5S/c1-11-15(9-14(19(2,3)4)17(24)16(11)18(25)26)29(27,28)10-12-7-5-6-8-13(12)20(21,22)23/h5-9,24H,10H2,1-4H3,(H,25,26)
InChIKeySTOMIRHERCGZMF-UHFFFAOYSA-N
MW430.44 g/mol
LogP4.69
Rot. Bonds4

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

3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 11962558) has the molecular formula C20H21F3O5S and a molecular weight of 430.44 g/mol. Its IUPAC name is 3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
PubChem CID11962558
Molecular FormulaC20H21F3O5S
Molecular Weight430.44 g/mol
Exact Mass430.11
IUPAC Name3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
SMILESCc1c(S(=O)(=O)Cc2ccccc2C(F)(F)F)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C20H21F3O5S/c1-11-15(9-14(19(2,3)4)17(24)16(11)18(25)26)29(27,28)10-12-7-5-6-8-13(12)20(21,22)23/h5-9,24H,10H2,1-4H3,(H,25,26)
InChIKeySTOMIRHERCGZMF-UHFFFAOYSA-N
XLogP4.69
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Fluorosulfonyl)-1-hydroxy-2-naphthalenecarboxylic acid
CID 70046
Methyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate
CID 25208972
Methyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate
CID 102035252
Methyl 6-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylbenzoate
CID 102035254
ST51040292
CID 5250118
Methyl 3-decyl-5-(4-fluorophenyl)sulfanyl-2-hydroxy-6-phenylbenzoate
CID 46928817
Methyl 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate
CID 102041569
4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid
CID 10075371
4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
CID 10098125
3-Tert-butyl-5-[(2,3-difluorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid
CID 11962436
3-Tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
CID 11962517
3-Tert-butyl-5-[(2,3-difluorophenyl)methylsulfonyl]-2-hydroxy-6-methylbenzoic acid
CID 11962553

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid (CID 11962558) is 3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is Cc1c(S(=O)(=O)Cc2ccccc2C(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]methylsulfonyl]benzoic acid?
The InChIKey is STOMIRHERCGZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O5S/c1-11-15(9-14(19(2,3)4)17(24)16(11)18(25)26)29(27,28)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]methylsulfonyl]benzoic acid?
3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 430.44 g/mol, XLogP of 4.69, 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-[[2-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 11962558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).