2-[4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl benzenesulfonate

C25H23F2NO5S — CID 11179272

IUPAC2-[4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl benzenesulfonate
SMILESO=C(c1ccccc1)N1CCOC(CCOS(=O)(=O)c2ccccc2)(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H23F2NO5S/c26-22-12-11-20(17-23(22)27)25(13-15-33-34(30,31)21-9-5-2-6-10-21)18-28(14-16-32-25)24(29)19-7-3-1-4-8-19/h1-12,17H,13-16,18H2
InChIKeyABXZMNYKJJVVRB-UHFFFAOYSA-N
MW487.52 g/mol
LogP4.13
Rot. Bonds7

About 2-[4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl benzenesulfonate

2-[4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl benzenesulfonate (PubChem CID 11179272) has the molecular formula C25H23F2NO5S and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-[4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl benzenesulfonate.

Molecular Properties

Compound Name2-[4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl benzenesulfonate
PubChem CID11179272
Molecular FormulaC25H23F2NO5S
Molecular Weight487.52 g/mol
Exact Mass487.13
IUPAC Name2-[4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl benzenesulfonate
SMILESO=C(c1ccccc1)N1CCOC(CCOS(=O)(=O)c2ccccc2)(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H23F2NO5S/c26-22-12-11-20(17-23(22)27)25(13-15-33-34(30,31)21-9-5-2-6-10-21)18-28(14-16-32-25)24(29)19-7-3-1-4-8-19/h1-12,17H,13-16,18H2
InChIKeyABXZMNYKJJVVRB-UHFFFAOYSA-N
XLogP4.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl benzenesulfonate?
The IUPAC name of 2-[4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl benzenesulfonate (CID 11179272) is 2-[4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl benzenesulfonate.
What is the SMILES notation for 2-[4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl benzenesulfonate?
The canonical SMILES for 2-[4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl benzenesulfonate is O=C(c1ccccc1)N1CCOC(CCOS(=O)(=O)c2ccccc2)(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-[4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl benzenesulfonate?
The InChIKey is ABXZMNYKJJVVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO5S/c26-22-12-11-20(17-23(22)27)25(13-15-33-34(30,31)21-9-5-2-6-10-21)18-28(14-16-32-25)24(29)19-7-3-1-4-8-19/h1-12,17H,13-16,18H2.
What are the key properties of 2-[4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl benzenesulfonate?
2-[4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl benzenesulfonate has a molecular weight of 487.52 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl benzenesulfonate is sourced from PubChem (CID 11179272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).