quinolin-8-yl 3-chlorobut-2-ene-1-sulfonate

C13H12ClNO3S — CID 165356220

IUPACquinolin-8-yl 3-chlorobut-2-ene-1-sulfonate
SMILESCC(Cl)=CCS(=O)(=O)Oc1cccc2cccnc12
InChIInChI=1S/C13H12ClNO3S/c1-10(14)7-9-19(16,17)18-12-6-2-4-11-5-3-8-15-13(11)12/h2-8H,9H2,1H3
InChIKeyZDUXYCZHBUOGFQ-UHFFFAOYSA-N
MW297.76 g/mol
LogP3.09
Rot. Bonds4

About quinolin-8-yl 3-chlorobut-2-ene-1-sulfonate

quinolin-8-yl 3-chlorobut-2-ene-1-sulfonate (PubChem CID 165356220) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is quinolin-8-yl 3-chlorobut-2-ene-1-sulfonate.

Molecular Properties

Compound Namequinolin-8-yl 3-chlorobut-2-ene-1-sulfonate
PubChem CID165356220
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Namequinolin-8-yl 3-chlorobut-2-ene-1-sulfonate
SMILESCC(Cl)=CCS(=O)(=O)Oc1cccc2cccnc12
InChIInChI=1S/C13H12ClNO3S/c1-10(14)7-9-19(16,17)18-12-6-2-4-11-5-3-8-15-13(11)12/h2-8H,9H2,1H3
InChIKeyZDUXYCZHBUOGFQ-UHFFFAOYSA-N
XLogP3.09
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

quinolin-8-yl 2,6-difluorobenzenesulfonate
CID 30325132
8-(chloromethoxy)quinoline
CID 79531226
quinolin-8-yl 4-iodobenzenesulfonate
CID 2295266
quinolin-8-yl 5-methylthiophene-2-sulfonate
CID 39791990
diquinolin-8-yl benzene-1,2-dicarboxylate
CID 154085915
2-quinolin-8-yloxyacetate
CID 6950984
N-tert-butyl-2-quinolin-8-yloxyacetamide
CID 7893996
(2-quinolin-8-ylphenyl) trifluoromethanesulfonate
CID 87290128
N',N'-dimethyl-2-quinolin-8-yloxyacetohydrazide
CID 116820845
CID 137322014
CID 137322014
quinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate
CID 26526896
quinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate
CID 26945835

Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 3-chlorobut-2-ene-1-sulfonate?
The IUPAC name of quinolin-8-yl 3-chlorobut-2-ene-1-sulfonate (CID 165356220) is quinolin-8-yl 3-chlorobut-2-ene-1-sulfonate.
What is the SMILES notation for quinolin-8-yl 3-chlorobut-2-ene-1-sulfonate?
The canonical SMILES for quinolin-8-yl 3-chlorobut-2-ene-1-sulfonate is CC(Cl)=CCS(=O)(=O)Oc1cccc2cccnc12.
What is the InChIKey of quinolin-8-yl 3-chlorobut-2-ene-1-sulfonate?
The InChIKey is ZDUXYCZHBUOGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-10(14)7-9-19(16,17)18-12-6-2-4-11-5-3-8-15-13(11)12/h2-8H,9H2,1H3.
What are the key properties of quinolin-8-yl 3-chlorobut-2-ene-1-sulfonate?
quinolin-8-yl 3-chlorobut-2-ene-1-sulfonate has a molecular weight of 297.76 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 3-chlorobut-2-ene-1-sulfonate is sourced from PubChem (CID 165356220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).