4-[2,4-bis(methylsulfonyl)phenyl]morpholine

C12H17NO5S2 — CID 890899

IUPAC4-[2,4-bis(methylsulfonyl)phenyl]morpholine
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C12H17NO5S2/c1-19(14,15)10-3-4-11(12(9-10)20(2,16)17)13-5-7-18-8-6-13/h3-4,9H,5-8H2,1-2H3
InChIKeyFGQSDWIMOUCLLS-UHFFFAOYSA-N
MW319.40 g/mol
LogP0.33
Rot. Bonds3

About 4-[2,4-bis(methylsulfonyl)phenyl]morpholine

4-[2,4-bis(methylsulfonyl)phenyl]morpholine (PubChem CID 890899) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[2,4-bis(methylsulfonyl)phenyl]morpholine.

Molecular Properties

Compound Name4-[2,4-bis(methylsulfonyl)phenyl]morpholine
PubChem CID890899
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Name4-[2,4-bis(methylsulfonyl)phenyl]morpholine
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C12H17NO5S2/c1-19(14,15)10-3-4-11(12(9-10)20(2,16)17)13-5-7-18-8-6-13/h3-4,9H,5-8H2,1-2H3
InChIKeyFGQSDWIMOUCLLS-UHFFFAOYSA-N
XLogP0.33
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(methylsulfonyl)phenyl]morpholine?
The IUPAC name of 4-[2,4-bis(methylsulfonyl)phenyl]morpholine (CID 890899) is 4-[2,4-bis(methylsulfonyl)phenyl]morpholine.
What is the SMILES notation for 4-[2,4-bis(methylsulfonyl)phenyl]morpholine?
The canonical SMILES for 4-[2,4-bis(methylsulfonyl)phenyl]morpholine is CS(=O)(=O)c1ccc(N2CCOCC2)c(S(C)(=O)=O)c1.
What is the InChIKey of 4-[2,4-bis(methylsulfonyl)phenyl]morpholine?
The InChIKey is FGQSDWIMOUCLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-19(14,15)10-3-4-11(12(9-10)20(2,16)17)13-5-7-18-8-6-13/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 4-[2,4-bis(methylsulfonyl)phenyl]morpholine?
4-[2,4-bis(methylsulfonyl)phenyl]morpholine has a molecular weight of 319.40 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(methylsulfonyl)phenyl]morpholine is sourced from PubChem (CID 890899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).