3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid

C17H14ClF3O5S — CID 11625977

IUPAC3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(C(F)(F)F)ccc2CCC(=O)O)c(Cl)c1
InChIInChI=1S/C17H14ClF3O5S/c1-27(24,25)12-5-6-14(13(18)9-12)26-15-8-11(17(19,20)21)4-2-10(15)3-7-16(22)23/h2,4-6,8-9H,3,7H2,1H3,(H,22,23)
InChIKeyJJDXGUHYKIKHAT-UHFFFAOYSA-N
MW422.81 g/mol
LogP4.57
Rot. Bonds6

About 3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid

3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 11625977) has the molecular formula C17H14ClF3O5S and a molecular weight of 422.81 g/mol. Its IUPAC name is 3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID11625977
Molecular FormulaC17H14ClF3O5S
Molecular Weight422.81 g/mol
Exact Mass422.02
IUPAC Name3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(C(F)(F)F)ccc2CCC(=O)O)c(Cl)c1
InChIInChI=1S/C17H14ClF3O5S/c1-27(24,25)12-5-6-14(13(18)9-12)26-15-8-11(17(19,20)21)4-2-10(15)3-7-16(22)23/h2,4-6,8-9H,3,7H2,1H3,(H,22,23)
InChIKeyJJDXGUHYKIKHAT-UHFFFAOYSA-N
XLogP4.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.81
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 58516131
3-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenyl]propanoic acid
CID 11530868
3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 68675820
4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid
CID 117433758
4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262809
2-[3-(2-chloro-4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]-3-(dimethylamino)prop-2-enoic acid
CID 69162625
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid
CID 13090722
2-(2-chloro-4-methylsulfonylphenoxy)-4,5-difluorophenol
CID 68843580
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenoxy)-N-methylanilino]acetic acid
CID 11711148
3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenoxy]prop-1-en-2-ol
CID 143006225
4-(2-methyl-4-methylsulfonylphenyl)butanoic acid
CID 117394411
1-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 20571965

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid (CID 11625977) is 3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid is CS(=O)(=O)c1ccc(Oc2cc(C(F)(F)F)ccc2CCC(=O)O)c(Cl)c1.
What is the InChIKey of 3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is JJDXGUHYKIKHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3O5S/c1-27(24,25)12-5-6-14(13(18)9-12)26-15-8-11(17(19,20)21)4-2-10(15)3-7-16(22)23/h2,4-6,8-9H,3,7H2,1H3,(H,22,23).
What are the key properties of 3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid?
3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 422.81 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 11625977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).