4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3-dimethylmorpholine

C13H16ClF2NO3S — CID 105118238

IUPAC4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3-dimethylmorpholine
SMILESCC1(C)COCCN1S(=O)(=O)c1cc(CCl)cc(F)c1F
InChIInChI=1S/C13H16ClF2NO3S/c1-13(2)8-20-4-3-17(13)21(18,19)11-6-9(7-14)5-10(15)12(11)16/h5-6H,3-4,7-8H2,1-2H3
InChIKeyXYQKONMRMITPBQ-UHFFFAOYSA-N
MW339.79 g/mol
LogP2.50
Rot. Bonds3

About 4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3-dimethylmorpholine

4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3-dimethylmorpholine (PubChem CID 105118238) has the molecular formula C13H16ClF2NO3S and a molecular weight of 339.79 g/mol. Its IUPAC name is 4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3-dimethylmorpholine.

Molecular Properties

Compound Name4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3-dimethylmorpholine
PubChem CID105118238
Molecular FormulaC13H16ClF2NO3S
Molecular Weight339.79 g/mol
Exact Mass339.05
IUPAC Name4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3-dimethylmorpholine
SMILESCC1(C)COCCN1S(=O)(=O)c1cc(CCl)cc(F)c1F
InChIInChI=1S/C13H16ClF2NO3S/c1-13(2)8-20-4-3-17(13)21(18,19)11-6-9(7-14)5-10(15)12(11)16/h5-6H,3-4,7-8H2,1-2H3
InChIKeyXYQKONMRMITPBQ-UHFFFAOYSA-N
XLogP2.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-Dimethyl-4-{[3-(trifluoromethyl)phenyl]sulfonyl}morpholine
CID 2818577
4-(4-Fluoro-3-methylphenyl)sulfonylmorpholine
CID 977826
4-(3-(Chloromethyl)benzenesulfonyl)morpholine
CID 2160995
4-[3-(Trifluoromethyl)benzenesulfonyl]morpholine
CID 2140172
4-(4-Fluoro-3-methylphenyl)sulfonylmorpholine-3-carbonitrile
CID 71997283
3-fluoro-N-(2-methoxyethyl)-N,5-dimethylbenzenesulfonamide
CID 72109769
4-(3-Methylphenyl)sulfonylmorpholine
CID 15208636
3,3-Dimethyl-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)morpholine
CID 134837771
4-[3-Methyl-5-(trifluoromethyl)phenyl]sulfonylmorpholine
CID 59272500
4-((4-Fluoro-3-(trifluoromethyl)phenyl)sulfonyl)morpholine
CID 134821850
4-[3-(1,1-Difluoroethyl)-5-methylphenyl]sulfonylmorpholine
CID 162552920
2-(Chloromethyl)-4-(4-methylphenyl)sulfonylmorpholine
CID 81211931

Frequently Asked Questions

What is the IUPAC name of 4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3-dimethylmorpholine?
The IUPAC name of 4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3-dimethylmorpholine (CID 105118238) is 4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3-dimethylmorpholine.
What is the SMILES notation for 4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3-dimethylmorpholine?
The canonical SMILES for 4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3-dimethylmorpholine is CC1(C)COCCN1S(=O)(=O)c1cc(CCl)cc(F)c1F.
What is the InChIKey of 4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3-dimethylmorpholine?
The InChIKey is XYQKONMRMITPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO3S/c1-13(2)8-20-4-3-17(13)21(18,19)11-6-9(7-14)5-10(15)12(11)16/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3-dimethylmorpholine?
4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3-dimethylmorpholine has a molecular weight of 339.79 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3-dimethylmorpholine is sourced from PubChem (CID 105118238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).