methyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]benzoate

C22H17F3O6S — CID 146866986

IUPACmethyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cc(-c3ccccc3O)cc(C(F)(F)F)c2)cc1O
InChIInChI=1S/C22H17F3O6S/c1-31-21(28)18-7-6-13(8-20(18)27)12-32(29,30)16-10-14(9-15(11-16)22(23,24)25)17-4-2-3-5-19(17)26/h2-11,26-27H,12H2,1H3
InChIKeySMIOBLOVLHBJOC-UHFFFAOYSA-N
MW466.43 g/mol
LogP4.54
Rot. Bonds5

About methyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]benzoate

methyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]benzoate (PubChem CID 146866986) has the molecular formula C22H17F3O6S and a molecular weight of 466.43 g/mol. Its IUPAC name is methyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]benzoate
PubChem CID146866986
Molecular FormulaC22H17F3O6S
Molecular Weight466.43 g/mol
Exact Mass466.07
IUPAC Namemethyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cc(-c3ccccc3O)cc(C(F)(F)F)c2)cc1O
InChIInChI=1S/C22H17F3O6S/c1-31-21(28)18-7-6-13(8-20(18)27)12-32(29,30)16-10-14(9-15(11-16)22(23,24)25)17-4-2-3-5-19(17)26/h2-11,26-27H,12H2,1H3
InChIKeySMIOBLOVLHBJOC-UHFFFAOYSA-N
XLogP4.54
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]benzoate with MolForge

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Related Compounds

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
Methyl 3-decyl-5-(4-fluorophenyl)sulfanyl-2-hydroxy-6-phenylbenzoate
CID 46928817
Methyl 2-(3-hydroxyphenyl)-5-[2-(trifluoromethylsulfonyloxy)benzoyl]benzoate
CID 56850496
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-oxoprop-1-enyl]-2-hydroxybenzoic acid
CID 10098125
Tert-butyl 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoate
CID 11533743
3-Tert-butyl-5-[(2,3-difluorophenyl)methylsulfonyl]-2-hydroxy-6-methylbenzoic acid
CID 11962553
3-Tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 11962558
3-Tert-butyl-5-(3,4-difluorophenyl)sulfonyl-2-hydroxy-6-methylbenzoic acid
CID 11962600
3-Tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonylbenzoic acid
CID 11962602

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]benzoate?
The IUPAC name of methyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]benzoate (CID 146866986) is methyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)c2cc(-c3ccccc3O)cc(C(F)(F)F)c2)cc1O.
What is the InChIKey of methyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]benzoate?
The InChIKey is SMIOBLOVLHBJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O6S/c1-31-21(28)18-7-6-13(8-20(18)27)12-32(29,30)16-10-14(9-15(11-16)22(23,24)25)17-4-2-3-5-19(17)26/h2-11,26-27H,12H2,1H3.
What are the key properties of methyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]benzoate?
methyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]benzoate has a molecular weight of 466.43 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]benzoate is sourced from PubChem (CID 146866986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).