4-fluorobenzenesulfinyl chloride;methyl 4-methylazetidine-2-carboxylate

C12H15ClFNO3S — CID 144826309

IUPAC4-fluorobenzenesulfinyl chloride;methyl 4-methylazetidine-2-carboxylate
SMILESCOC(=O)C1CC(C)N1.O=S(Cl)c1ccc(F)cc1
InChIInChI=1S/C6H4ClFOS.C6H11NO2/c7-10(9)6-3-1-5(8)2-4-6;1-4-3-5(7-4)6(8)9-2/h1-4H;4-5,7H,3H2,1-2H3
InChIKeyZQMYSOODTQXIJX-UHFFFAOYSA-N
MW307.77 g/mol
LogP2.00
Rot. Bonds2

About 4-fluorobenzenesulfinyl chloride;methyl 4-methylazetidine-2-carboxylate

4-fluorobenzenesulfinyl chloride;methyl 4-methylazetidine-2-carboxylate (PubChem CID 144826309) has the molecular formula C12H15ClFNO3S and a molecular weight of 307.77 g/mol. Its IUPAC name is 4-fluorobenzenesulfinyl chloride;methyl 4-methylazetidine-2-carboxylate.

Molecular Properties

Compound Name4-fluorobenzenesulfinyl chloride;methyl 4-methylazetidine-2-carboxylate
PubChem CID144826309
Molecular FormulaC12H15ClFNO3S
Molecular Weight307.77 g/mol
Exact Mass307.04
IUPAC Name4-fluorobenzenesulfinyl chloride;methyl 4-methylazetidine-2-carboxylate
SMILESCOC(=O)C1CC(C)N1.O=S(Cl)c1ccc(F)cc1
InChIInChI=1S/C6H4ClFOS.C6H11NO2/c7-10(9)6-3-1-5(8)2-4-6;1-4-3-5(7-4)6(8)9-2/h1-4H;4-5,7H,3H2,1-2H3
InChIKeyZQMYSOODTQXIJX-UHFFFAOYSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluorobenzenesulfinyl chloride
CID 12669616
methyl (2S)-4-amino-6-methylpiperidine-2-carboxylate
CID 170364847
methyl 4-(3-fluorophenyl)azetidine-2-carboxylate
CID 105462660
methyl (2R,5R)-5-methylpyrrolidine-2-carboxylate
CID 45089980
methyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate
CID 45075626
methyl (2S,5R)-5-methylpyrrolidine-2-carboxylate;hydrochloride
CID 162341812
methyl 6-methylpiperidine-2-carboxylate
CID 13205605
methyl (3R,5S)-5-methylthiomorpholine-3-carboxylate
CID 12858816
methyl 5-(2-chloro-4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate
CID 65170891
methyl 5-(5-fluoro-2-pyridinyl)-6-methylthiomorpholine-3-carboxylate
CID 112586707
methyl 5-(2,5-difluorophenyl)thiomorpholine-3-carboxylate
CID 65170875
methyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate
CID 24902875

Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzenesulfinyl chloride;methyl 4-methylazetidine-2-carboxylate?
The IUPAC name of 4-fluorobenzenesulfinyl chloride;methyl 4-methylazetidine-2-carboxylate (CID 144826309) is 4-fluorobenzenesulfinyl chloride;methyl 4-methylazetidine-2-carboxylate.
What is the SMILES notation for 4-fluorobenzenesulfinyl chloride;methyl 4-methylazetidine-2-carboxylate?
The canonical SMILES for 4-fluorobenzenesulfinyl chloride;methyl 4-methylazetidine-2-carboxylate is COC(=O)C1CC(C)N1.O=S(Cl)c1ccc(F)cc1.
What is the InChIKey of 4-fluorobenzenesulfinyl chloride;methyl 4-methylazetidine-2-carboxylate?
The InChIKey is ZQMYSOODTQXIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClFOS.C6H11NO2/c7-10(9)6-3-1-5(8)2-4-6;1-4-3-5(7-4)6(8)9-2/h1-4H;4-5,7H,3H2,1-2H3.
What are the key properties of 4-fluorobenzenesulfinyl chloride;methyl 4-methylazetidine-2-carboxylate?
4-fluorobenzenesulfinyl chloride;methyl 4-methylazetidine-2-carboxylate has a molecular weight of 307.77 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzenesulfinyl chloride;methyl 4-methylazetidine-2-carboxylate is sourced from PubChem (CID 144826309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).