2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 2,3,3-trichloroprop-2-enoate

C11H7Cl3F3NO4S — CID 2779715

IUPAC2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 2,3,3-trichloroprop-2-enoate
SMILESO=C(OCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)C(Cl)=C(Cl)Cl
InChIInChI=1S/C11H7Cl3F3NO4S/c12-8(9(13)14)10(19)22-3-4-23(20,21)7-2-1-6(5-18-7)11(15,16)17/h1-2,5H,3-4H2
InChIKeyPIQNHJLZQDXKCY-UHFFFAOYSA-N
MW412.60 g/mol
LogP3.30
Rot. Bonds5

About 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 2,3,3-trichloroprop-2-enoate

2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 2,3,3-trichloroprop-2-enoate (PubChem CID 2779715) has the molecular formula C11H7Cl3F3NO4S and a molecular weight of 412.60 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 2,3,3-trichloroprop-2-enoate.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 2,3,3-trichloroprop-2-enoate
PubChem CID2779715
Molecular FormulaC11H7Cl3F3NO4S
Molecular Weight412.60 g/mol
Exact Mass410.91
IUPAC Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 2,3,3-trichloroprop-2-enoate
SMILESO=C(OCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)C(Cl)=C(Cl)Cl
InChIInChI=1S/C11H7Cl3F3NO4S/c12-8(9(13)14)10(19)22-3-4-23(20,21)7-2-1-6(5-18-7)11(15,16)17/h1-2,5H,3-4H2
InChIKeyPIQNHJLZQDXKCY-UHFFFAOYSA-N
XLogP3.30
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 2,3,3-trichloroprop-2-enoate?
The IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 2,3,3-trichloroprop-2-enoate (CID 2779715) is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 2,3,3-trichloroprop-2-enoate.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 2,3,3-trichloroprop-2-enoate?
The canonical SMILES for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 2,3,3-trichloroprop-2-enoate is O=C(OCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)C(Cl)=C(Cl)Cl.
What is the InChIKey of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 2,3,3-trichloroprop-2-enoate?
The InChIKey is PIQNHJLZQDXKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl3F3NO4S/c12-8(9(13)14)10(19)22-3-4-23(20,21)7-2-1-6(5-18-7)11(15,16)17/h1-2,5H,3-4H2.
What are the key properties of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 2,3,3-trichloroprop-2-enoate?
2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 2,3,3-trichloroprop-2-enoate has a molecular weight of 412.60 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 2,3,3-trichloroprop-2-enoate is sourced from PubChem (CID 2779715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).