2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-ethylsulfanylethyl)benzoic acid

C18H15Cl2F3O3S — CID 70545672

IUPAC2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-ethylsulfanylethyl)benzoic acid
SMILESCCSCCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C18H15Cl2F3O3S/c1-2-27-6-5-10-7-12(9-13(16(10)20)17(24)25)26-15-4-3-11(8-14(15)19)18(21,22)23/h3-4,7-9H,2,5-6H2,1H3,(H,24,25)
InChIKeyZHKMJIXYVNKNND-UHFFFAOYSA-N
MW439.28 g/mol
LogP6.80
Rot. Bonds7

About 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-ethylsulfanylethyl)benzoic acid

2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-ethylsulfanylethyl)benzoic acid (PubChem CID 70545672) has the molecular formula C18H15Cl2F3O3S and a molecular weight of 439.28 g/mol. Its IUPAC name is 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-ethylsulfanylethyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-ethylsulfanylethyl)benzoic acid
PubChem CID70545672
Molecular FormulaC18H15Cl2F3O3S
Molecular Weight439.28 g/mol
Exact Mass438.01
IUPAC Name2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-ethylsulfanylethyl)benzoic acid
SMILESCCSCCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C18H15Cl2F3O3S/c1-2-27-6-5-10-7-12(9-13(16(10)20)17(24)25)26-15-4-3-11(8-14(15)19)18(21,22)23/h3-4,7-9H,2,5-6H2,1H3,(H,24,25)
InChIKeyZHKMJIXYVNKNND-UHFFFAOYSA-N
XLogP6.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.28
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(carboxymethoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 23355677
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-hydroxybenzoic acid
CID 14554243
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 90257110
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 87743733
ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-propylbenzoate
CID 162227165
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-iodophenoxy]-2-ethylbutanoic acid
CID 70586256
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]oxybenzoic acid
CID 14554246
5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid
CID 57194158
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]sulfanyl-N-ethylpropanamide
CID 150927056
ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-methylprop-2-enyl)-2-nitrobenzoate
CID 151661373
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 13237071

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-ethylsulfanylethyl)benzoic acid?
The IUPAC name of 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-ethylsulfanylethyl)benzoic acid (CID 70545672) is 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-ethylsulfanylethyl)benzoic acid.
What is the SMILES notation for 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-ethylsulfanylethyl)benzoic acid?
The canonical SMILES for 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-ethylsulfanylethyl)benzoic acid is CCSCCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)cc(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-ethylsulfanylethyl)benzoic acid?
The InChIKey is ZHKMJIXYVNKNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3O3S/c1-2-27-6-5-10-7-12(9-13(16(10)20)17(24)25)26-15-4-3-11(8-14(15)19)18(21,22)23/h3-4,7-9H,2,5-6H2,1H3,(H,24,25).
What are the key properties of 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-ethylsulfanylethyl)benzoic acid?
2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-ethylsulfanylethyl)benzoic acid has a molecular weight of 439.28 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(2-ethylsulfanylethyl)benzoic acid is sourced from PubChem (CID 70545672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).