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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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).