2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid

C20H20ClF3O3S — CID 11305047

IUPAC2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid
SMILESCC(C)(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C20H20ClF3O3S/c1-19(2,11-27-15-6-4-14(5-7-15)20(22,23)24)12-28-17-8-3-13(9-16(17)21)10-18(25)26/h3-9H,10-12H2,1-2H3,(H,25,26)
InChIKeyGZKQNYCBIFHNJN-UHFFFAOYSA-N
MW432.89 g/mol
LogP6.18
Rot. Bonds8

About 2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid

2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid (PubChem CID 11305047) has the molecular formula C20H20ClF3O3S and a molecular weight of 432.89 g/mol. Its IUPAC name is 2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid
PubChem CID11305047
Molecular FormulaC20H20ClF3O3S
Molecular Weight432.89 g/mol
Exact Mass432.08
IUPAC Name2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid
SMILESCC(C)(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C20H20ClF3O3S/c1-19(2,11-27-15-6-4-14(5-7-15)20(22,23)24)12-28-17-8-3-13(9-16(17)21)10-18(25)26/h3-9H,10-12H2,1-2H3,(H,25,26)
InChIKeyGZKQNYCBIFHNJN-UHFFFAOYSA-N
XLogP6.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.89
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid (CID 11305047) is 2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid is CC(C)(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)O)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid?
The InChIKey is GZKQNYCBIFHNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3O3S/c1-19(2,11-27-15-6-4-14(5-7-15)20(22,23)24)12-28-17-8-3-13(9-16(17)21)10-18(25)26/h3-9H,10-12H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid?
2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid has a molecular weight of 432.89 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 11305047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).