tert-butyl 2-[2-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4-phenylphenoxy]acetate

C25H23ClF3NO6S — CID 146545962

IUPACtert-butyl 2-[2-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4-phenylphenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(C(F)(F)F)cc(Cl)c1O
InChIInChI=1S/C25H23ClF3NO6S/c1-24(2,3)36-22(31)14-35-20-10-9-16(15-7-5-4-6-8-15)11-19(20)30-37(33,34)21-13-17(25(27,28)29)12-18(26)23(21)32/h4-13,30,32H,14H2,1-3H3
InChIKeyMIBTVCLQKIIRFU-UHFFFAOYSA-N
MW557.97 g/mol
LogP6.25
Rot. Bonds7

About tert-butyl 2-[2-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4-phenylphenoxy]acetate

tert-butyl 2-[2-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4-phenylphenoxy]acetate (PubChem CID 146545962) has the molecular formula C25H23ClF3NO6S and a molecular weight of 557.97 g/mol. Its IUPAC name is tert-butyl 2-[2-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4-phenylphenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4-phenylphenoxy]acetate
PubChem CID146545962
Molecular FormulaC25H23ClF3NO6S
Molecular Weight557.97 g/mol
Exact Mass557.09
IUPAC Nametert-butyl 2-[2-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4-phenylphenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(C(F)(F)F)cc(Cl)c1O
InChIInChI=1S/C25H23ClF3NO6S/c1-24(2,3)36-22(31)14-35-20-10-9-16(15-7-5-4-6-8-15)11-19(20)30-37(33,34)21-13-17(25(27,28)29)12-18(26)23(21)32/h4-13,30,32H,14H2,1-3H3
InChIKeyMIBTVCLQKIIRFU-UHFFFAOYSA-N
XLogP6.25
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.97
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4-phenylphenoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4-phenylphenoxy]acetate (CID 146545962) is tert-butyl 2-[2-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4-phenylphenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4-phenylphenoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4-phenylphenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(C(F)(F)F)cc(Cl)c1O.
What is the InChIKey of tert-butyl 2-[2-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4-phenylphenoxy]acetate?
The InChIKey is MIBTVCLQKIIRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3NO6S/c1-24(2,3)36-22(31)14-35-20-10-9-16(15-7-5-4-6-8-15)11-19(20)30-37(33,34)21-13-17(25(27,28)29)12-18(26)23(21)32/h4-13,30,32H,14H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4-phenylphenoxy]acetate?
tert-butyl 2-[2-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4-phenylphenoxy]acetate has a molecular weight of 557.97 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4-phenylphenoxy]acetate is sourced from PubChem (CID 146545962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).