methyl 4-[2-[3,5-dichloro-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate

C17H13Cl2F3O5S — CID 87968814

IUPACmethyl 4-[2-[3,5-dichloro-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2cc(Cl)cc(Cl)c2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H13Cl2F3O5S/c1-26-16(23)11-5-2-10(3-6-11)4-7-12-8-13(18)9-14(19)15(12)27-28(24,25)17(20,21)22/h2-3,5-6,8-9H,4,7H2,1H3
InChIKeyVNXJIHJZKZAUQW-UHFFFAOYSA-N
MW457.25 g/mol
LogP4.79
Rot. Bonds6

About methyl 4-[2-[3,5-dichloro-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate

methyl 4-[2-[3,5-dichloro-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate (PubChem CID 87968814) has the molecular formula C17H13Cl2F3O5S and a molecular weight of 457.25 g/mol. Its IUPAC name is methyl 4-[2-[3,5-dichloro-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3,5-dichloro-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate
PubChem CID87968814
Molecular FormulaC17H13Cl2F3O5S
Molecular Weight457.25 g/mol
Exact Mass455.98
IUPAC Namemethyl 4-[2-[3,5-dichloro-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2cc(Cl)cc(Cl)c2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H13Cl2F3O5S/c1-26-16(23)11-5-2-10(3-6-11)4-7-12-8-13(18)9-14(19)15(12)27-28(24,25)17(20,21)22/h2-3,5-6,8-9H,4,7H2,1H3
InChIKeyVNXJIHJZKZAUQW-UHFFFAOYSA-N
XLogP4.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.25
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3,5-dichloro-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[3,5-dichloro-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate (CID 87968814) is methyl 4-[2-[3,5-dichloro-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3,5-dichloro-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[3,5-dichloro-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate is COC(=O)c1ccc(CCc2cc(Cl)cc(Cl)c2OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[2-[3,5-dichloro-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate?
The InChIKey is VNXJIHJZKZAUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3O5S/c1-26-16(23)11-5-2-10(3-6-11)4-7-12-8-13(18)9-14(19)15(12)27-28(24,25)17(20,21)22/h2-3,5-6,8-9H,4,7H2,1H3.
What are the key properties of methyl 4-[2-[3,5-dichloro-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate?
methyl 4-[2-[3,5-dichloro-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate has a molecular weight of 457.25 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3,5-dichloro-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate is sourced from PubChem (CID 87968814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).