2-[3-[2-(tert-butylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

C21H23F3O3S — CID 45280294

IUPAC2-[3-[2-(tert-butylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CSC(C)(C)C
InChIInChI=1S/C21H23F3O3S/c1-20(2,3)28-12-14-11-15(21(22,23)24)6-7-16(14)17-9-13(10-19(25)26)5-8-18(17)27-4/h5-9,11H,10,12H2,1-4H3,(H,25,26)
InChIKeyXBQRVPFZRYAQRT-UHFFFAOYSA-N
MW412.47 g/mol
LogP6.04
Rot. Bonds6

About 2-[3-[2-(tert-butylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-(tert-butylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 45280294) has the molecular formula C21H23F3O3S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[3-[2-(tert-butylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(tert-butylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID45280294
Molecular FormulaC21H23F3O3S
Molecular Weight412.47 g/mol
Exact Mass412.13
IUPAC Name2-[3-[2-(tert-butylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CSC(C)(C)C
InChIInChI=1S/C21H23F3O3S/c1-20(2,3)28-12-14-11-15(21(22,23)24)6-7-16(14)17-9-13(10-19(25)26)5-8-18(17)27-4/h5-9,11H,10,12H2,1-4H3,(H,25,26)
InChIKeyXBQRVPFZRYAQRT-UHFFFAOYSA-N
XLogP6.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(tert-butylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-(tert-butylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (CID 45280294) is 2-[3-[2-(tert-butylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(tert-butylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(tert-butylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CSC(C)(C)C.
What is the InChIKey of 2-[3-[2-(tert-butylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is XBQRVPFZRYAQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O3S/c1-20(2,3)28-12-14-11-15(21(22,23)24)6-7-16(14)17-9-13(10-19(25)26)5-8-18(17)27-4/h5-9,11H,10,12H2,1-4H3,(H,25,26).
What are the key properties of 2-[3-[2-(tert-butylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-(tert-butylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 412.47 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(tert-butylsulfanylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 45280294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).