2-chloro-8-prop-2-enoxyquinoline-5-sulfonyl chloride

C12H9Cl2NO3S — CID 83224316

IUPAC2-chloro-8-prop-2-enoxyquinoline-5-sulfonyl chloride
SMILESC=CCOc1ccc(S(=O)(=O)Cl)c2ccc(Cl)nc12
InChIInChI=1S/C12H9Cl2NO3S/c1-2-7-18-9-4-5-10(19(14,16)17)8-3-6-11(13)15-12(8)9/h2-6H,1,7H2
InChIKeyJBXYKAZCQLQNLB-UHFFFAOYSA-N
MW318.18 g/mol
LogP3.38
Rot. Bonds4

About 2-chloro-8-prop-2-enoxyquinoline-5-sulfonyl chloride

2-chloro-8-prop-2-enoxyquinoline-5-sulfonyl chloride (PubChem CID 83224316) has the molecular formula C12H9Cl2NO3S and a molecular weight of 318.18 g/mol. Its IUPAC name is 2-chloro-8-prop-2-enoxyquinoline-5-sulfonyl chloride.

Molecular Properties

Compound Name2-chloro-8-prop-2-enoxyquinoline-5-sulfonyl chloride
PubChem CID83224316
Molecular FormulaC12H9Cl2NO3S
Molecular Weight318.18 g/mol
Exact Mass316.97
IUPAC Name2-chloro-8-prop-2-enoxyquinoline-5-sulfonyl chloride
SMILESC=CCOc1ccc(S(=O)(=O)Cl)c2ccc(Cl)nc12
InChIInChI=1S/C12H9Cl2NO3S/c1-2-7-18-9-4-5-10(19(14,16)17)8-3-6-11(13)15-12(8)9/h2-6H,1,7H2
InChIKeyJBXYKAZCQLQNLB-UHFFFAOYSA-N
XLogP3.38
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 53.38
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 2-chloro-8-prop-2-enoxyquinoline-5-sulfonyl chloride?
The IUPAC name of 2-chloro-8-prop-2-enoxyquinoline-5-sulfonyl chloride (CID 83224316) is 2-chloro-8-prop-2-enoxyquinoline-5-sulfonyl chloride.
What is the SMILES notation for 2-chloro-8-prop-2-enoxyquinoline-5-sulfonyl chloride?
The canonical SMILES for 2-chloro-8-prop-2-enoxyquinoline-5-sulfonyl chloride is C=CCOc1ccc(S(=O)(=O)Cl)c2ccc(Cl)nc12.
What is the InChIKey of 2-chloro-8-prop-2-enoxyquinoline-5-sulfonyl chloride?
The InChIKey is JBXYKAZCQLQNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO3S/c1-2-7-18-9-4-5-10(19(14,16)17)8-3-6-11(13)15-12(8)9/h2-6H,1,7H2.
What are the key properties of 2-chloro-8-prop-2-enoxyquinoline-5-sulfonyl chloride?
2-chloro-8-prop-2-enoxyquinoline-5-sulfonyl chloride has a molecular weight of 318.18 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-prop-2-enoxyquinoline-5-sulfonyl chloride is sourced from PubChem (CID 83224316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).