methyl 4-[[3-(2,5-difluorophenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate

C22H15F5O5S — CID 147083369

IUPACmethyl 4-[[3-(2,5-difluorophenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cc(-c3cc(F)ccc3F)cc(C(F)(F)F)c2)cc1O
InChIInChI=1S/C22H15F5O5S/c1-32-21(29)17-4-2-12(6-20(17)28)11-33(30,31)16-8-13(7-14(9-16)22(25,26)27)18-10-15(23)3-5-19(18)24/h2-10,28H,11H2,1H3
InChIKeyBHJCWSLBCTXYTE-UHFFFAOYSA-N
MW486.41 g/mol
LogP5.12
Rot. Bonds5

About methyl 4-[[3-(2,5-difluorophenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate

methyl 4-[[3-(2,5-difluorophenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 147083369) has the molecular formula C22H15F5O5S and a molecular weight of 486.41 g/mol. Its IUPAC name is methyl 4-[[3-(2,5-difluorophenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2,5-difluorophenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
PubChem CID147083369
Molecular FormulaC22H15F5O5S
Molecular Weight486.41 g/mol
Exact Mass486.06
IUPAC Namemethyl 4-[[3-(2,5-difluorophenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cc(-c3cc(F)ccc3F)cc(C(F)(F)F)c2)cc1O
InChIInChI=1S/C22H15F5O5S/c1-32-21(29)17-4-2-12(6-20(17)28)11-33(30,31)16-8-13(7-14(9-16)22(25,26)27)18-10-15(23)3-5-19(18)24/h2-10,28H,11H2,1H3
InChIKeyBHJCWSLBCTXYTE-UHFFFAOYSA-N
XLogP5.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[3-(2,5-difluorophenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate with MolForge

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Related Compounds

Methyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate
CID 102035252
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
[3-Fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 57054043
[3-Fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 57238070

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2,5-difluorophenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[[3-(2,5-difluorophenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate (CID 147083369) is methyl 4-[[3-(2,5-difluorophenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[[3-(2,5-difluorophenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[[3-(2,5-difluorophenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate is COC(=O)c1ccc(CS(=O)(=O)c2cc(-c3cc(F)ccc3F)cc(C(F)(F)F)c2)cc1O.
What is the InChIKey of methyl 4-[[3-(2,5-difluorophenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
The InChIKey is BHJCWSLBCTXYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5O5S/c1-32-21(29)17-4-2-12(6-20(17)28)11-33(30,31)16-8-13(7-14(9-16)22(25,26)27)18-10-15(23)3-5-19(18)24/h2-10,28H,11H2,1H3.
What are the key properties of methyl 4-[[3-(2,5-difluorophenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
methyl 4-[[3-(2,5-difluorophenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 486.41 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2,5-difluorophenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 147083369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).