methyl 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzoate

C25H23F3O3S — CID 58007859

IUPACmethyl 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H23F3O3S/c1-24(2,3)18-8-12-20(13-9-18)32-22-15-17(7-14-21(22)23(29)30-4)16-5-10-19(11-6-16)31-25(26,27)28/h5-15H,1-4H3
InChIKeyJNXGCMWANBGWKO-UHFFFAOYSA-N
MW460.52 g/mol
LogP7.49
Rot. Bonds5

About methyl 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzoate

methyl 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzoate (PubChem CID 58007859) has the molecular formula C25H23F3O3S and a molecular weight of 460.52 g/mol. Its IUPAC name is methyl 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzoate
PubChem CID58007859
Molecular FormulaC25H23F3O3S
Molecular Weight460.52 g/mol
Exact Mass460.13
IUPAC Namemethyl 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H23F3O3S/c1-24(2,3)18-8-12-20(13-9-18)32-22-15-17(7-14-21(22)23(29)30-4)16-5-10-19(11-6-16)31-25(26,27)28/h5-15H,1-4H3
InChIKeyJNXGCMWANBGWKO-UHFFFAOYSA-N
XLogP7.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzoate?
The IUPAC name of methyl 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzoate (CID 58007859) is methyl 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzoate.
What is the SMILES notation for methyl 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzoate?
The canonical SMILES for methyl 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzoate is COC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Sc1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzoate?
The InChIKey is JNXGCMWANBGWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O3S/c1-24(2,3)18-8-12-20(13-9-18)32-22-15-17(7-14-21(22)23(29)30-4)16-5-10-19(11-6-16)31-25(26,27)28/h5-15H,1-4H3.
What are the key properties of methyl 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzoate?
methyl 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzoate has a molecular weight of 460.52 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzoate is sourced from PubChem (CID 58007859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).