methyl 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-methylsulfonylbenzoate

C16H12ClF3O5S — CID 88743486

IUPACmethyl 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(Oc2c(F)c(F)c(C)c(F)c2Cl)ccc1S(C)(=O)=O
InChIInChI=1S/C16H12ClF3O5S/c1-7-12(18)11(17)15(14(20)13(7)19)25-8-4-5-10(26(3,22)23)9(6-8)16(21)24-2/h4-6H,1-3H3
InChIKeyNWOSPHBZGHJIDA-UHFFFAOYSA-N
MW408.78 g/mol
LogP4.05
Rot. Bonds4

About methyl 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-methylsulfonylbenzoate

methyl 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-methylsulfonylbenzoate (PubChem CID 88743486) has the molecular formula C16H12ClF3O5S and a molecular weight of 408.78 g/mol. Its IUPAC name is methyl 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-methylsulfonylbenzoate
PubChem CID88743486
Molecular FormulaC16H12ClF3O5S
Molecular Weight408.78 g/mol
Exact Mass408.00
IUPAC Namemethyl 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(Oc2c(F)c(F)c(C)c(F)c2Cl)ccc1S(C)(=O)=O
InChIInChI=1S/C16H12ClF3O5S/c1-7-12(18)11(17)15(14(20)13(7)19)25-8-4-5-10(26(3,22)23)9(6-8)16(21)24-2/h4-6H,1-3H3
InChIKeyNWOSPHBZGHJIDA-UHFFFAOYSA-N
XLogP4.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.78
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-methylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-(trifluoromethyl)benzoic acid
CID 88743011
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl chloride
CID 88738654
4-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)phenol
CID 88799728
2-[5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl]oxyacetic acid
CID 90849693
methyl 2-amino-5-(3-chloro-2-fluorophenoxy)benzoate
CID 116689734
methyl 2-amino-5-(2,3,6-trimethylphenoxy)benzoate
CID 63423643
methyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate
CID 107198122
methyl 4-(3-bromo-2,6-dimethyl-4-methylsulfonylphenoxy)benzoate
CID 175194519
methyl 2,4-dichloro-5-methylsulfonylbenzoate
CID 10660602
methyl 5-chloro-4-fluoro-2-fluorosulfonylbenzoate
CID 138987747
methyl 3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoate
CID 154526362

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-methylsulfonylbenzoate?
The IUPAC name of methyl 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-methylsulfonylbenzoate (CID 88743486) is methyl 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-methylsulfonylbenzoate.
What is the SMILES notation for methyl 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-methylsulfonylbenzoate?
The canonical SMILES for methyl 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-methylsulfonylbenzoate is COC(=O)c1cc(Oc2c(F)c(F)c(C)c(F)c2Cl)ccc1S(C)(=O)=O.
What is the InChIKey of methyl 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-methylsulfonylbenzoate?
The InChIKey is NWOSPHBZGHJIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3O5S/c1-7-12(18)11(17)15(14(20)13(7)19)25-8-4-5-10(26(3,22)23)9(6-8)16(21)24-2/h4-6H,1-3H3.
What are the key properties of methyl 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-methylsulfonylbenzoate?
methyl 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-methylsulfonylbenzoate has a molecular weight of 408.78 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-methylsulfonylbenzoate is sourced from PubChem (CID 88743486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).