(4-methylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

C19H21NO6S — CID 4798351

IUPAC(4-methylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H21NO6S/c1-14-3-6-16(7-4-14)26-19(21)15-5-8-17(24-2)18(13-15)27(22,23)20-9-11-25-12-10-20/h3-8,13H,9-12H2,1-2H3
InChIKeySJTHMXJCDZACOI-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.24
Rot. Bonds5

About (4-methylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

(4-methylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 4798351) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is (4-methylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
PubChem CID4798351
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name(4-methylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H21NO6S/c1-14-3-6-16(7-4-14)26-19(21)15-5-8-17(24-2)18(13-15)27(22,23)20-9-11-25-12-10-20/h3-8,13H,9-12H2,1-2H3
InChIKeySJTHMXJCDZACOI-UHFFFAOYSA-N
XLogP2.24
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-methylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (CID 4798351) is (4-methylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-methylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-methylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(=O)Oc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (4-methylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is SJTHMXJCDZACOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-14-3-6-16(7-4-14)26-19(21)15-5-8-17(24-2)18(13-15)27(22,23)20-9-11-25-12-10-20/h3-8,13H,9-12H2,1-2H3.
What are the key properties of (4-methylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
(4-methylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 391.45 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4798351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).