(4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate

C₁₇H₁₅BrClNO₅S — CID 1124157

About (4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate

(4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 1124157) has the molecular formula C₁₇H₁₅BrClNO₅S and a molecular weight of 460.73 g/mol. Its IUPAC name is (4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

• Compound Name: (4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
• PubChem CID: 1124157
• Molecular Formula: C₁₇H₁₅BrClNO₅S
• Molecular Weight: 460.73 g/mol
• Exact Mass: 458.95
• IUPAC Name: (4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
• SMILES: O=C(Oc1ccc(Br)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
• InChI: InChI=1S/C17H15BrClNO5S/c18-13-2-4-14(5-3-13)25-17(21)12-1-6-15(19)16(11-12)26(22,23)20-7-9-24-10-8-20/h1-6,11H,7-10H2
• InChIKey: DKEJZMSPNNPYSL-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.73
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate?

The IUPAC name of (4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate (CID 1124157) is (4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate.

What is the SMILES notation for (4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate?

The canonical SMILES for (4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate is O=C(Oc1ccc(Br)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1.

What is the InChIKey of (4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate?

The InChIKey is DKEJZMSPNNPYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO5S/c18-13-2-4-14(5-3-13)25-17(21)12-1-6-15(19)16(11-12)26(22,23)20-7-9-24-10-8-20/h1-6,11H,7-10H2.

What are the key properties of (4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate?

(4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 460.73 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 1124157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 1124157 — identifiers, structure, computed properties (public domain)

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