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

C22H17F3O6S — CID 158321316

IUPACmethyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2)cc1O
InChIInChI=1S/C22H17F3O6S/c1-30-21(27)19-10-5-14(11-20(19)26)13-32(28,29)18-4-2-3-16(12-18)15-6-8-17(9-7-15)31-22(23,24)25/h2-12,26H,13H2,1H3
InChIKeyGOWQJHHISHYSFY-UHFFFAOYSA-N
MW466.43 g/mol
LogP4.72
Rot. Bonds6

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

methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylmethyl]benzoate (PubChem CID 158321316) has the molecular formula C22H17F3O6S and a molecular weight of 466.43 g/mol. Its IUPAC name is methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylmethyl]benzoate
PubChem CID158321316
Molecular FormulaC22H17F3O6S
Molecular Weight466.43 g/mol
Exact Mass466.07
IUPAC Namemethyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2)cc1O
InChIInChI=1S/C22H17F3O6S/c1-30-21(27)19-10-5-14(11-20(19)26)13-32(28,29)18-4-2-3-16(12-18)15-6-8-17(9-7-15)31-22(23,24)25/h2-12,26H,13H2,1H3
InChIKeyGOWQJHHISHYSFY-UHFFFAOYSA-N
XLogP4.72
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylmethyl]benzoate?
The IUPAC name of methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylmethyl]benzoate (CID 158321316) is methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylmethyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2)cc1O.
What is the InChIKey of methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylmethyl]benzoate?
The InChIKey is GOWQJHHISHYSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O6S/c1-30-21(27)19-10-5-14(11-20(19)26)13-32(28,29)18-4-2-3-16(12-18)15-6-8-17(9-7-15)31-22(23,24)25/h2-12,26H,13H2,1H3.
What are the key properties of methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylmethyl]benzoate?
methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylmethyl]benzoate has a molecular weight of 466.43 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylmethyl]benzoate is sourced from PubChem (CID 158321316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).