[3,5-dimethyl-2-(morpholin-4-ylmethyl)phenyl] 4-methoxybenzenesulfonate

C20H25NO5S — CID 2766322

IUPAC[3,5-dimethyl-2-(morpholin-4-ylmethyl)phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cc(C)cc(C)c2CN2CCOCC2)cc1
InChIInChI=1S/C20H25NO5S/c1-15-12-16(2)19(14-21-8-10-25-11-9-21)20(13-15)26-27(22,23)18-6-4-17(24-3)5-7-18/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyHQEPASKUBVIPOY-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.91
Rot. Bonds6

About [3,5-dimethyl-2-(morpholin-4-ylmethyl)phenyl] 4-methoxybenzenesulfonate

[3,5-dimethyl-2-(morpholin-4-ylmethyl)phenyl] 4-methoxybenzenesulfonate (PubChem CID 2766322) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is [3,5-dimethyl-2-(morpholin-4-ylmethyl)phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[3,5-dimethyl-2-(morpholin-4-ylmethyl)phenyl] 4-methoxybenzenesulfonate
PubChem CID2766322
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name[3,5-dimethyl-2-(morpholin-4-ylmethyl)phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cc(C)cc(C)c2CN2CCOCC2)cc1
InChIInChI=1S/C20H25NO5S/c1-15-12-16(2)19(14-21-8-10-25-11-9-21)20(13-15)26-27(22,23)18-6-4-17(24-3)5-7-18/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyHQEPASKUBVIPOY-UHFFFAOYSA-N
XLogP2.91
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-2-(morpholin-4-ylmethyl)phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [3,5-dimethyl-2-(morpholin-4-ylmethyl)phenyl] 4-methoxybenzenesulfonate (CID 2766322) is [3,5-dimethyl-2-(morpholin-4-ylmethyl)phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [3,5-dimethyl-2-(morpholin-4-ylmethyl)phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [3,5-dimethyl-2-(morpholin-4-ylmethyl)phenyl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2cc(C)cc(C)c2CN2CCOCC2)cc1.
What is the InChIKey of [3,5-dimethyl-2-(morpholin-4-ylmethyl)phenyl] 4-methoxybenzenesulfonate?
The InChIKey is HQEPASKUBVIPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-15-12-16(2)19(14-21-8-10-25-11-9-21)20(13-15)26-27(22,23)18-6-4-17(24-3)5-7-18/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of [3,5-dimethyl-2-(morpholin-4-ylmethyl)phenyl] 4-methoxybenzenesulfonate?
[3,5-dimethyl-2-(morpholin-4-ylmethyl)phenyl] 4-methoxybenzenesulfonate has a molecular weight of 391.49 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-2-(morpholin-4-ylmethyl)phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 2766322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).