4-[4-(difluoromethylsulfonyl)phenyl]sulfonyl-2,5-dimethylmorpholine

C13H17F2NO5S2 — CID 42958029

IUPAC4-[4-(difluoromethylsulfonyl)phenyl]sulfonyl-2,5-dimethylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc(S(=O)(=O)C(F)F)cc2)C(C)CO1
InChIInChI=1S/C13H17F2NO5S2/c1-9-8-21-10(2)7-16(9)23(19,20)12-5-3-11(4-6-12)22(17,18)13(14)15/h3-6,9-10,13H,7-8H2,1-2H3
InChIKeyXJINMYWNNOBQNC-UHFFFAOYSA-N
MW369.41 g/mol
LogP1.48
Rot. Bonds4

About 4-[4-(difluoromethylsulfonyl)phenyl]sulfonyl-2,5-dimethylmorpholine

4-[4-(difluoromethylsulfonyl)phenyl]sulfonyl-2,5-dimethylmorpholine (PubChem CID 42958029) has the molecular formula C13H17F2NO5S2 and a molecular weight of 369.41 g/mol. Its IUPAC name is 4-[4-(difluoromethylsulfonyl)phenyl]sulfonyl-2,5-dimethylmorpholine.

Molecular Properties

Compound Name4-[4-(difluoromethylsulfonyl)phenyl]sulfonyl-2,5-dimethylmorpholine
PubChem CID42958029
Molecular FormulaC13H17F2NO5S2
Molecular Weight369.41 g/mol
Exact Mass369.05
IUPAC Name4-[4-(difluoromethylsulfonyl)phenyl]sulfonyl-2,5-dimethylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc(S(=O)(=O)C(F)F)cc2)C(C)CO1
InChIInChI=1S/C13H17F2NO5S2/c1-9-8-21-10(2)7-16(9)23(19,20)12-5-3-11(4-6-12)22(17,18)13(14)15/h3-6,9-10,13H,7-8H2,1-2H3
InChIKeyXJINMYWNNOBQNC-UHFFFAOYSA-N
XLogP1.48
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethylsulfonyl)phenyl]sulfonyl-2,5-dimethylmorpholine?
The IUPAC name of 4-[4-(difluoromethylsulfonyl)phenyl]sulfonyl-2,5-dimethylmorpholine (CID 42958029) is 4-[4-(difluoromethylsulfonyl)phenyl]sulfonyl-2,5-dimethylmorpholine.
What is the SMILES notation for 4-[4-(difluoromethylsulfonyl)phenyl]sulfonyl-2,5-dimethylmorpholine?
The canonical SMILES for 4-[4-(difluoromethylsulfonyl)phenyl]sulfonyl-2,5-dimethylmorpholine is CC1CN(S(=O)(=O)c2ccc(S(=O)(=O)C(F)F)cc2)C(C)CO1.
What is the InChIKey of 4-[4-(difluoromethylsulfonyl)phenyl]sulfonyl-2,5-dimethylmorpholine?
The InChIKey is XJINMYWNNOBQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO5S2/c1-9-8-21-10(2)7-16(9)23(19,20)12-5-3-11(4-6-12)22(17,18)13(14)15/h3-6,9-10,13H,7-8H2,1-2H3.
What are the key properties of 4-[4-(difluoromethylsulfonyl)phenyl]sulfonyl-2,5-dimethylmorpholine?
4-[4-(difluoromethylsulfonyl)phenyl]sulfonyl-2,5-dimethylmorpholine has a molecular weight of 369.41 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethylsulfonyl)phenyl]sulfonyl-2,5-dimethylmorpholine is sourced from PubChem (CID 42958029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).