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

C22H17F3O5S — CID 149453042

IUPACmethyl 2-hydroxy-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1O
InChIInChI=1S/C22H17F3O5S/c1-30-21(27)19-10-5-14(11-20(19)26)13-31(28,29)18-4-2-3-16(12-18)15-6-8-17(9-7-15)22(23,24)25/h2-12,26H,13H2,1H3
InChIKeyYXZZVDDBCLYWIR-UHFFFAOYSA-N
MW450.43 g/mol
LogP4.84
Rot. Bonds5

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

methyl 2-hydroxy-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]benzoate (PubChem CID 149453042) has the molecular formula C22H17F3O5S and a molecular weight of 450.43 g/mol. Its IUPAC name is methyl 2-hydroxy-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]benzoate
PubChem CID149453042
Molecular FormulaC22H17F3O5S
Molecular Weight450.43 g/mol
Exact Mass450.07
IUPAC Namemethyl 2-hydroxy-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1O
InChIInChI=1S/C22H17F3O5S/c1-30-21(27)19-10-5-14(11-20(19)26)13-31(28,29)18-4-2-3-16(12-18)15-6-8-17(9-7-15)22(23,24)25/h2-12,26H,13H2,1H3
InChIKeyYXZZVDDBCLYWIR-UHFFFAOYSA-N
XLogP4.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate
CID 102041569
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
5-[3,5-Bis(trifluoromethyl)phenyl]sulfonyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
CID 11962603
3-Ethyl-6-(4-fluorobenzenesulphonyl-methyl)-2-methoxybenzoic acid
CID 52914290

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]benzoate?
The IUPAC name of methyl 2-hydroxy-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]benzoate (CID 149453042) is methyl 2-hydroxy-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1O.
What is the InChIKey of methyl 2-hydroxy-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]benzoate?
The InChIKey is YXZZVDDBCLYWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O5S/c1-30-21(27)19-10-5-14(11-20(19)26)13-31(28,29)18-4-2-3-16(12-18)15-6-8-17(9-7-15)22(23,24)25/h2-12,26H,13H2,1H3.
What are the key properties of methyl 2-hydroxy-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]benzoate?
methyl 2-hydroxy-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]benzoate has a molecular weight of 450.43 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]benzoate is sourced from PubChem (CID 149453042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).