8-[(E)-but-2-enoxy]-2-chloroquinoline-5-sulfonyl chloride

C13H11Cl2NO3S — CID 83224887

IUPAC8-[(E)-but-2-enoxy]-2-chloroquinoline-5-sulfonyl chloride
SMILESC/C=C/COc1ccc(S(=O)(=O)Cl)c2ccc(Cl)nc12
InChIInChI=1S/C13H11Cl2NO3S/c1-2-3-8-19-10-5-6-11(20(15,17)18)9-4-7-12(14)16-13(9)10/h2-7H,8H2,1H3/b3-2+
InChIKeyIVGXZDBTPUUZJN-NSCUHMNNSA-N
MW332.21 g/mol
LogP3.77
Rot. Bonds4

About 8-[(E)-but-2-enoxy]-2-chloroquinoline-5-sulfonyl chloride

8-[(E)-but-2-enoxy]-2-chloroquinoline-5-sulfonyl chloride (PubChem CID 83224887) has the molecular formula C13H11Cl2NO3S and a molecular weight of 332.21 g/mol. Its IUPAC name is 8-[(E)-but-2-enoxy]-2-chloroquinoline-5-sulfonyl chloride.

Molecular Properties

Compound Name8-[(E)-but-2-enoxy]-2-chloroquinoline-5-sulfonyl chloride
PubChem CID83224887
Molecular FormulaC13H11Cl2NO3S
Molecular Weight332.21 g/mol
Exact Mass330.98
IUPAC Name8-[(E)-but-2-enoxy]-2-chloroquinoline-5-sulfonyl chloride
SMILESC/C=C/COc1ccc(S(=O)(=O)Cl)c2ccc(Cl)nc12
InChIInChI=1S/C13H11Cl2NO3S/c1-2-3-8-19-10-5-6-11(20(15,17)18)9-4-7-12(14)16-13(9)10/h2-7H,8H2,1H3/b3-2+
InChIKeyIVGXZDBTPUUZJN-NSCUHMNNSA-N
XLogP3.77
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-but-2-enoxy]-2-chloroquinoline-5-sulfonyl chloride?
The IUPAC name of 8-[(E)-but-2-enoxy]-2-chloroquinoline-5-sulfonyl chloride (CID 83224887) is 8-[(E)-but-2-enoxy]-2-chloroquinoline-5-sulfonyl chloride.
What is the SMILES notation for 8-[(E)-but-2-enoxy]-2-chloroquinoline-5-sulfonyl chloride?
The canonical SMILES for 8-[(E)-but-2-enoxy]-2-chloroquinoline-5-sulfonyl chloride is C/C=C/COc1ccc(S(=O)(=O)Cl)c2ccc(Cl)nc12.
What is the InChIKey of 8-[(E)-but-2-enoxy]-2-chloroquinoline-5-sulfonyl chloride?
The InChIKey is IVGXZDBTPUUZJN-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H11Cl2NO3S/c1-2-3-8-19-10-5-6-11(20(15,17)18)9-4-7-12(14)16-13(9)10/h2-7H,8H2,1H3/b3-2+.
What are the key properties of 8-[(E)-but-2-enoxy]-2-chloroquinoline-5-sulfonyl chloride?
8-[(E)-but-2-enoxy]-2-chloroquinoline-5-sulfonyl chloride has a molecular weight of 332.21 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-but-2-enoxy]-2-chloroquinoline-5-sulfonyl chloride is sourced from PubChem (CID 83224887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).