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

C27H27F3O6S — CID 90984419

IUPACtert-butyl 2-hydroxy-6-[[4-[4-(methylsulfonylmethyl)phenyl]phenoxy]methyl]-3-(trifluoromethyl)benzoate
SMILESCC(C)(C)OC(=O)c1c(COc2ccc(-c3ccc(CS(C)(=O)=O)cc3)cc2)ccc(C(F)(F)F)c1O
InChIInChI=1S/C27H27F3O6S/c1-26(2,3)36-25(32)23-20(11-14-22(24(23)31)27(28,29)30)15-35-21-12-9-19(10-13-21)18-7-5-17(6-8-18)16-37(4,33)34/h5-14,31H,15-16H2,1-4H3
InChIKeyNWQJNBOKKFRAGQ-UHFFFAOYSA-N
MW536.57 g/mol
LogP6.16
Rot. Bonds7

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

tert-butyl 2-hydroxy-6-[[4-[4-(methylsulfonylmethyl)phenyl]phenoxy]methyl]-3-(trifluoromethyl)benzoate (PubChem CID 90984419) has the molecular formula C27H27F3O6S and a molecular weight of 536.57 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-6-[[4-[4-(methylsulfonylmethyl)phenyl]phenoxy]methyl]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-6-[[4-[4-(methylsulfonylmethyl)phenyl]phenoxy]methyl]-3-(trifluoromethyl)benzoate
PubChem CID90984419
Molecular FormulaC27H27F3O6S
Molecular Weight536.57 g/mol
Exact Mass536.15
IUPAC Nametert-butyl 2-hydroxy-6-[[4-[4-(methylsulfonylmethyl)phenyl]phenoxy]methyl]-3-(trifluoromethyl)benzoate
SMILESCC(C)(C)OC(=O)c1c(COc2ccc(-c3ccc(CS(C)(=O)=O)cc3)cc2)ccc(C(F)(F)F)c1O
InChIInChI=1S/C27H27F3O6S/c1-26(2,3)36-25(32)23-20(11-14-22(24(23)31)27(28,29)30)15-35-21-12-9-19(10-13-21)18-7-5-17(6-8-18)16-37(4,33)34/h5-14,31H,15-16H2,1-4H3
InChIKeyNWQJNBOKKFRAGQ-UHFFFAOYSA-N
XLogP6.16
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-6-[[4-[4-(methylsulfonylmethyl)phenyl]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 2-hydroxy-6-[[4-[4-(methylsulfonylmethyl)phenyl]phenoxy]methyl]-3-(trifluoromethyl)benzoate (CID 90984419) is tert-butyl 2-hydroxy-6-[[4-[4-(methylsulfonylmethyl)phenyl]phenoxy]methyl]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 2-hydroxy-6-[[4-[4-(methylsulfonylmethyl)phenyl]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 2-hydroxy-6-[[4-[4-(methylsulfonylmethyl)phenyl]phenoxy]methyl]-3-(trifluoromethyl)benzoate is CC(C)(C)OC(=O)c1c(COc2ccc(-c3ccc(CS(C)(=O)=O)cc3)cc2)ccc(C(F)(F)F)c1O.
What is the InChIKey of tert-butyl 2-hydroxy-6-[[4-[4-(methylsulfonylmethyl)phenyl]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The InChIKey is NWQJNBOKKFRAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3O6S/c1-26(2,3)36-25(32)23-20(11-14-22(24(23)31)27(28,29)30)15-35-21-12-9-19(10-13-21)18-7-5-17(6-8-18)16-37(4,33)34/h5-14,31H,15-16H2,1-4H3.
What are the key properties of tert-butyl 2-hydroxy-6-[[4-[4-(methylsulfonylmethyl)phenyl]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
tert-butyl 2-hydroxy-6-[[4-[4-(methylsulfonylmethyl)phenyl]phenoxy]methyl]-3-(trifluoromethyl)benzoate has a molecular weight of 536.57 g/mol, XLogP of 6.16, 7 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-[4-(methylsulfonylmethyl)phenyl]phenoxy]methyl]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 90984419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).