thionyl dichloride;2,2,2-trichloroethyl 2-(2-acetamido-2-chlorosulfinyl-4-oxo-3-phenoxyazetidin-1-yl)-3-methylbut-3-enoate

C18H18Cl6N2O7S2 — CID 88788533

IUPACthionyl dichloride;2,2,2-trichloroethyl 2-(2-acetamido-2-chlorosulfinyl-4-oxo-3-phenoxyazetidin-1-yl)-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(Oc2ccccc2)C1(NC(C)=O)S(=O)Cl.O=S(Cl)Cl
InChIInChI=1S/C18H18Cl4N2O6S.Cl2OS/c1-10(2)13(16(27)29-9-17(19,20)21)24-15(26)14(30-12-7-5-4-6-8-12)18(24,31(22)28)23-11(3)25;1-4(2)3/h4-8,13-14H,1,9H2,2-3H3,(H,23,25);
InChIKeyQEHBTBKBNPDDBS-UHFFFAOYSA-N
MW651.20 g/mol
LogP3.87
Rot. Bonds8

About thionyl dichloride;2,2,2-trichloroethyl 2-(2-acetamido-2-chlorosulfinyl-4-oxo-3-phenoxyazetidin-1-yl)-3-methylbut-3-enoate

thionyl dichloride;2,2,2-trichloroethyl 2-(2-acetamido-2-chlorosulfinyl-4-oxo-3-phenoxyazetidin-1-yl)-3-methylbut-3-enoate (PubChem CID 88788533) has the molecular formula C18H18Cl6N2O7S2 and a molecular weight of 651.20 g/mol. Its IUPAC name is thionyl dichloride;2,2,2-trichloroethyl 2-(2-acetamido-2-chlorosulfinyl-4-oxo-3-phenoxyazetidin-1-yl)-3-methylbut-3-enoate.

Molecular Properties

Compound Namethionyl dichloride;2,2,2-trichloroethyl 2-(2-acetamido-2-chlorosulfinyl-4-oxo-3-phenoxyazetidin-1-yl)-3-methylbut-3-enoate
PubChem CID88788533
Molecular FormulaC18H18Cl6N2O7S2
Molecular Weight651.20 g/mol
Exact Mass647.87
IUPAC Namethionyl dichloride;2,2,2-trichloroethyl 2-(2-acetamido-2-chlorosulfinyl-4-oxo-3-phenoxyazetidin-1-yl)-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(Oc2ccccc2)C1(NC(C)=O)S(=O)Cl.O=S(Cl)Cl
InChIInChI=1S/C18H18Cl4N2O6S.Cl2OS/c1-10(2)13(16(27)29-9-17(19,20)21)24-15(26)14(30-12-7-5-4-6-8-12)18(24,31(22)28)23-11(3)25;1-4(2)3/h4-8,13-14H,1,9H2,2-3H3,(H,23,25);
InChIKeyQEHBTBKBNPDDBS-UHFFFAOYSA-N
XLogP3.87
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.20
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thionyl dichloride;2,2,2-trichloroethyl 2-(2-acetamido-2-chlorosulfinyl-4-oxo-3-phenoxyazetidin-1-yl)-3-methylbut-3-enoate?
The IUPAC name of thionyl dichloride;2,2,2-trichloroethyl 2-(2-acetamido-2-chlorosulfinyl-4-oxo-3-phenoxyazetidin-1-yl)-3-methylbut-3-enoate (CID 88788533) is thionyl dichloride;2,2,2-trichloroethyl 2-(2-acetamido-2-chlorosulfinyl-4-oxo-3-phenoxyazetidin-1-yl)-3-methylbut-3-enoate.
What is the SMILES notation for thionyl dichloride;2,2,2-trichloroethyl 2-(2-acetamido-2-chlorosulfinyl-4-oxo-3-phenoxyazetidin-1-yl)-3-methylbut-3-enoate?
The canonical SMILES for thionyl dichloride;2,2,2-trichloroethyl 2-(2-acetamido-2-chlorosulfinyl-4-oxo-3-phenoxyazetidin-1-yl)-3-methylbut-3-enoate is C=C(C)C(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(Oc2ccccc2)C1(NC(C)=O)S(=O)Cl.O=S(Cl)Cl.
What is the InChIKey of thionyl dichloride;2,2,2-trichloroethyl 2-(2-acetamido-2-chlorosulfinyl-4-oxo-3-phenoxyazetidin-1-yl)-3-methylbut-3-enoate?
The InChIKey is QEHBTBKBNPDDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl4N2O6S.Cl2OS/c1-10(2)13(16(27)29-9-17(19,20)21)24-15(26)14(30-12-7-5-4-6-8-12)18(24,31(22)28)23-11(3)25;1-4(2)3/h4-8,13-14H,1,9H2,2-3H3,(H,23,25);.
What are the key properties of thionyl dichloride;2,2,2-trichloroethyl 2-(2-acetamido-2-chlorosulfinyl-4-oxo-3-phenoxyazetidin-1-yl)-3-methylbut-3-enoate?
thionyl dichloride;2,2,2-trichloroethyl 2-(2-acetamido-2-chlorosulfinyl-4-oxo-3-phenoxyazetidin-1-yl)-3-methylbut-3-enoate has a molecular weight of 651.20 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for thionyl dichloride;2,2,2-trichloroethyl 2-(2-acetamido-2-chlorosulfinyl-4-oxo-3-phenoxyazetidin-1-yl)-3-methylbut-3-enoate is sourced from PubChem (CID 88788533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).