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

C20H20ClF3O4S — CID 11178408

IUPAC2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid
SMILESCC(C)(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C20H20ClF3O4S/c1-19(2,11-27-14-4-6-15(7-5-14)28-20(22,23)24)12-29-17-8-3-13(9-16(17)21)10-18(25)26/h3-9H,10-12H2,1-2H3,(H,25,26)
InChIKeySMBXBJQRVGNVRA-UHFFFAOYSA-N
MW448.89 g/mol
LogP6.06
Rot. Bonds9

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

2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid (PubChem CID 11178408) has the molecular formula C20H20ClF3O4S and a molecular weight of 448.89 g/mol. Its IUPAC name is 2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid
PubChem CID11178408
Molecular FormulaC20H20ClF3O4S
Molecular Weight448.89 g/mol
Exact Mass448.07
IUPAC Name2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid
SMILESCC(C)(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C20H20ClF3O4S/c1-19(2,11-27-14-4-6-15(7-5-14)28-20(22,23)24)12-29-17-8-3-13(9-16(17)21)10-18(25)26/h3-9H,10-12H2,1-2H3,(H,25,26)
InChIKeySMBXBJQRVGNVRA-UHFFFAOYSA-N
XLogP6.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.89
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-Chloro-4-[3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]but-2-enyl]sulfanylphenyl]acetic acid
CID 11166708
2-[3-Chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid
CID 11178409
2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetic Acid
CID 11223800
2-[3-Chloro-4-[2,2-dimethyl-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid
CID 11305047
2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetic Acid
CID 11453276
2-[3-chloro-4-[(2R)-2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid
CID 11465458
[3-Chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]methyl acetate
CID 57882821
Methyl 2-[3-chloro-4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate
CID 59001938
Methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetate
CID 59002001
Methyl 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate
CID 59002006
2-[3-Chloro-4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid
CID 66670729
Methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetate
CID 67376348

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid (CID 11178408) is 2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid is CC(C)(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(CC(=O)O)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid?
The InChIKey is SMBXBJQRVGNVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3O4S/c1-19(2,11-27-14-4-6-15(7-5-14)28-20(22,23)24)12-29-17-8-3-13(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-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid?
2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid has a molecular weight of 448.89 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[2,2-dimethyl-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 11178408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).