2-(4-methylsulfonylphenyl)ethyl 2,2,2-trichloroethanimidate

C11H12Cl3NO3S — CID 164672539

IUPAC2-(4-methylsulfonylphenyl)ethyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OCCc1ccc(S(C)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3NO3S/c1-19(16,17)9-4-2-8(3-5-9)6-7-18-10(15)11(12,13)14/h2-5,15H,6-7H2,1H3/b15-10+
InChIKeyLYOSEQNAKARJSZ-XNTDXEJSSA-N
MW344.65 g/mol
LogP3.00
Rot. Bonds4

About 2-(4-methylsulfonylphenyl)ethyl 2,2,2-trichloroethanimidate

2-(4-methylsulfonylphenyl)ethyl 2,2,2-trichloroethanimidate (PubChem CID 164672539) has the molecular formula C11H12Cl3NO3S and a molecular weight of 344.65 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)ethyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)ethyl 2,2,2-trichloroethanimidate
PubChem CID164672539
Molecular FormulaC11H12Cl3NO3S
Molecular Weight344.65 g/mol
Exact Mass342.96
IUPAC Name2-(4-methylsulfonylphenyl)ethyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OCCc1ccc(S(C)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3NO3S/c1-19(16,17)9-4-2-8(3-5-9)6-7-18-10(15)11(12,13)14/h2-5,15H,6-7H2,1H3/b15-10+
InChIKeyLYOSEQNAKARJSZ-XNTDXEJSSA-N
XLogP3.00
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.65
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)ethyl 2,2,2-trichloroethanimidate?
The IUPAC name of 2-(4-methylsulfonylphenyl)ethyl 2,2,2-trichloroethanimidate (CID 164672539) is 2-(4-methylsulfonylphenyl)ethyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)ethyl 2,2,2-trichloroethanimidate?
The canonical SMILES for 2-(4-methylsulfonylphenyl)ethyl 2,2,2-trichloroethanimidate is [H]/N=C(/OCCc1ccc(S(C)(=O)=O)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-(4-methylsulfonylphenyl)ethyl 2,2,2-trichloroethanimidate?
The InChIKey is LYOSEQNAKARJSZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C11H12Cl3NO3S/c1-19(16,17)9-4-2-8(3-5-9)6-7-18-10(15)11(12,13)14/h2-5,15H,6-7H2,1H3/b15-10+.
What are the key properties of 2-(4-methylsulfonylphenyl)ethyl 2,2,2-trichloroethanimidate?
2-(4-methylsulfonylphenyl)ethyl 2,2,2-trichloroethanimidate has a molecular weight of 344.65 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)ethyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 164672539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).