[2-[[5-chloro-2-(difluoromethyl)-4-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate

C18H16ClF3O3S — CID 122626545

IUPAC[2-[[5-chloro-2-(difluoromethyl)-4-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1cc(Cl)c(F)cc1C(F)F
InChIInChI=1S/C18H16ClF3O3S/c1-3-17(23)25-14-5-4-6-16(26-2)11(14)9-24-15-8-12(19)13(20)7-10(15)18(21)22/h4-8,18H,3,9H2,1-2H3
InChIKeyRLVBZOFYVHNOCA-UHFFFAOYSA-N
MW404.84 g/mol
LogP6.03
Rot. Bonds7

About [2-[[5-chloro-2-(difluoromethyl)-4-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate

[2-[[5-chloro-2-(difluoromethyl)-4-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate (PubChem CID 122626545) has the molecular formula C18H16ClF3O3S and a molecular weight of 404.84 g/mol. Its IUPAC name is [2-[[5-chloro-2-(difluoromethyl)-4-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate.

Molecular Properties

Compound Name[2-[[5-chloro-2-(difluoromethyl)-4-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate
PubChem CID122626545
Molecular FormulaC18H16ClF3O3S
Molecular Weight404.84 g/mol
Exact Mass404.05
IUPAC Name[2-[[5-chloro-2-(difluoromethyl)-4-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1cc(Cl)c(F)cc1C(F)F
InChIInChI=1S/C18H16ClF3O3S/c1-3-17(23)25-14-5-4-6-16(26-2)11(14)9-24-15-8-12(19)13(20)7-10(15)18(21)22/h4-8,18H,3,9H2,1-2H3
InChIKeyRLVBZOFYVHNOCA-UHFFFAOYSA-N
XLogP6.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.84
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(4-Chlorophenyl)ethoxy]phenyl]sulfanyl-2-methylpropanoic acid
CID 10315908
[2-[[4-Ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122626661
[2-[[2-(Difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122626672
[2-[(4-Fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122626866
[2-[(4-Ethyl-2,5-difluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122626890
[2-[(5-Chloro-4-ethyl-2-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649014
[2-[[5-Chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649065
[2-[[4-Ethyl-5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122649076
[2-[[5-Chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649233
[2-[(4-Ethyl-3-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122649269
[2-[(4-Ethyl-5-fluoro-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122649282
[2-[[2-(Difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122649287

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-2-(difluoromethyl)-4-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
The IUPAC name of [2-[[5-chloro-2-(difluoromethyl)-4-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate (CID 122626545) is [2-[[5-chloro-2-(difluoromethyl)-4-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate.
What is the SMILES notation for [2-[[5-chloro-2-(difluoromethyl)-4-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
The canonical SMILES for [2-[[5-chloro-2-(difluoromethyl)-4-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate is CCC(=O)Oc1cccc(SC)c1COc1cc(Cl)c(F)cc1C(F)F.
What is the InChIKey of [2-[[5-chloro-2-(difluoromethyl)-4-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
The InChIKey is RLVBZOFYVHNOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3O3S/c1-3-17(23)25-14-5-4-6-16(26-2)11(14)9-24-15-8-12(19)13(20)7-10(15)18(21)22/h4-8,18H,3,9H2,1-2H3.
What are the key properties of [2-[[5-chloro-2-(difluoromethyl)-4-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
[2-[[5-chloro-2-(difluoromethyl)-4-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate has a molecular weight of 404.84 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-2-(difluoromethyl)-4-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate is sourced from PubChem (CID 122626545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).