(2-bromo-4-chlorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate

C19H19BrClNO6S — CID 24979632

IUPAC(2-bromo-4-chlorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(Cl)cc2Br)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H19BrClNO6S/c1-26-17-4-2-13(10-18(17)29(24,25)22-6-8-27-9-7-22)11-19(23)28-16-5-3-14(21)12-15(16)20/h2-5,10,12H,6-9,11H2,1H3
InChIKeyZQSJOZKYXFCPRI-UHFFFAOYSA-N
MW504.79 g/mol
LogP3.28
Rot. Bonds6

About (2-bromo-4-chlorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate

(2-bromo-4-chlorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate (PubChem CID 24979632) has the molecular formula C19H19BrClNO6S and a molecular weight of 504.79 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
PubChem CID24979632
Molecular FormulaC19H19BrClNO6S
Molecular Weight504.79 g/mol
Exact Mass502.98
IUPAC Name(2-bromo-4-chlorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(Cl)cc2Br)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H19BrClNO6S/c1-26-17-4-2-13(10-18(17)29(24,25)22-6-8-27-9-7-22)11-19(23)28-16-5-3-14(21)12-15(16)20/h2-5,10,12H,6-9,11H2,1H3
InChIKeyZQSJOZKYXFCPRI-UHFFFAOYSA-N
XLogP3.28
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.79
LogP ≤ 53.28
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 (2-bromo-4-chlorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
The IUPAC name of (2-bromo-4-chlorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate (CID 24979632) is (2-bromo-4-chlorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate.
What is the SMILES notation for (2-bromo-4-chlorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
The canonical SMILES for (2-bromo-4-chlorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate is COc1ccc(CC(=O)Oc2ccc(Cl)cc2Br)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (2-bromo-4-chlorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
The InChIKey is ZQSJOZKYXFCPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClNO6S/c1-26-17-4-2-13(10-18(17)29(24,25)22-6-8-27-9-7-22)11-19(23)28-16-5-3-14(21)12-15(16)20/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of (2-bromo-4-chlorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
(2-bromo-4-chlorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate has a molecular weight of 504.79 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate is sourced from PubChem (CID 24979632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).