tert-butyl 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoate

C26H25F3O6S — CID 11533743

IUPACtert-butyl 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoate
SMILESCC(C)(C)OC(=O)c1c(COc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)ccc(C(F)(F)F)c1O
InChIInChI=1S/C26H25F3O6S/c1-25(2,3)35-24(31)22-18(10-13-21(23(22)30)26(27,28)29)15-34-19-11-8-16(9-12-19)17-6-5-7-20(14-17)36(4,32)33/h5-14,30H,15H2,1-4H3
InChIKeyHMROQBPALYBGMD-UHFFFAOYSA-N
MW522.54 g/mol
LogP6.02
Rot. Bonds6

About tert-butyl 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoate

tert-butyl 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoate (PubChem CID 11533743) has the molecular formula C26H25F3O6S and a molecular weight of 522.54 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoate
PubChem CID11533743
Molecular FormulaC26H25F3O6S
Molecular Weight522.54 g/mol
Exact Mass522.13
IUPAC Nametert-butyl 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoate
SMILESCC(C)(C)OC(=O)c1c(COc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)ccc(C(F)(F)F)c1O
InChIInChI=1S/C26H25F3O6S/c1-25(2,3)35-24(31)22-18(10-13-21(23(22)30)26(27,28)29)15-34-19-11-8-16(9-12-19)17-6-5-7-20(14-17)36(4,32)33/h5-14,30H,15H2,1-4H3
InChIKeyHMROQBPALYBGMD-UHFFFAOYSA-N
XLogP6.02
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.54
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-[[2-[(2-Methylpropan-2-Yl)oxycarbonyl]-3-Oxidanyl-4-(Trifluoromethyl)phenyl]methoxy]phenyl]phenyl]ethanoic Acid
CID 11555148
3-[2-[2-[(2,4-Difluorophenyl)methoxy]-5-methylsulfonylphenyl]cyclopenten-1-yl]benzoic acid
CID 10152107
2-[3-[4-[[3-Hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
CID 67119337
4-Benzoyl-3-butoxy-5-methylsulfonylbenzoic acid
CID 12274603
Phenyl 4-(phenylsulfonyl)-1-hydroxy-2-naphthoate
CID 4069869
4-Benzoyl-3-methylsulfonyl-5-phenylmethoxybenzoic acid
CID 12274604
1-[2-Fluoro-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 11497612
4'-{[2-(tert-Butoxycarbonyl)-3-hydroxy-4-(trifluoromethyl)benzyl]oxy}-1,1'-biphenyl-4-carboxylic acid
CID 11504075
2-[3-Cyclopropyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
CID 11526739
2-[3-Ethyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
CID 11555554
(4'-{[2-(tert-Butoxycarbonyl)-3-hydroxy-4-(trifluoromethyl)benzyl]oxy}-3-ethyl-1,1'-biphenyl-4-yl)acetic acid
CID 11562788
2-[4-[4-[[3-Hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid
CID 11569847

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoate (CID 11533743) is tert-butyl 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoate is CC(C)(C)OC(=O)c1c(COc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)ccc(C(F)(F)F)c1O.
What is the InChIKey of tert-butyl 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The InChIKey is HMROQBPALYBGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O6S/c1-25(2,3)35-24(31)22-18(10-13-21(23(22)30)26(27,28)29)15-34-19-11-8-16(9-12-19)17-6-5-7-20(14-17)36(4,32)33/h5-14,30H,15H2,1-4H3.
What are the key properties of tert-butyl 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoate?
tert-butyl 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoate has a molecular weight of 522.54 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 11533743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).