4-(4-bromo-3-methylphenyl)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide

C25H20BrClN2O4S — CID 155554239

About 4-(4-bromo-3-methylphenyl)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide

4-(4-bromo-3-methylphenyl)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (PubChem CID 155554239) has the molecular formula C25H20BrClN2O4S and a molecular weight of 559.87 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenyl)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.

Molecular Properties

• Compound Name: 4-(4-bromo-3-methylphenyl)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
• PubChem CID: 155554239
• Molecular Formula: C25H20BrClN2O4S
• Molecular Weight: 559.87 g/mol
• Exact Mass: 558.00
• IUPAC Name: 4-(4-bromo-3-methylphenyl)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
• SMILES: COc1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2C(c2ccc(Br)c(C)c2)CS(=O)(=O)O3)cc1
• InChI: InChI=1S/C25H20BrClN2O4S/c1-15-13-17(5-12-22(15)26)21-14-34(30,31)33-25-23(21)24(16-3-10-20(32-2)11-4-16)28-29(25)19-8-6-18(27)7-9-19/h3-13,21H,14H2,1-2H3
• InChIKey: FJTCNGSKMGLHMK-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.87
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenyl)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?

The IUPAC name of 4-(4-bromo-3-methylphenyl)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (CID 155554239) is 4-(4-bromo-3-methylphenyl)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.

What is the SMILES notation for 4-(4-bromo-3-methylphenyl)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?

The canonical SMILES for 4-(4-bromo-3-methylphenyl)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is COc1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2C(c2ccc(Br)c(C)c2)CS(=O)(=O)O3)cc1.

What is the InChIKey of 4-(4-bromo-3-methylphenyl)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?

The InChIKey is FJTCNGSKMGLHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrClN2O4S/c1-15-13-17(5-12-22(15)26)21-14-34(30,31)33-25-23(21)24(16-3-10-20(32-2)11-4-16)28-29(25)19-8-6-18(27)7-9-19/h3-13,21H,14H2,1-2H3.

What are the key properties of 4-(4-bromo-3-methylphenyl)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?

4-(4-bromo-3-methylphenyl)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide has a molecular weight of 559.87 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromo-3-methylphenyl)-7-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is sourced from PubChem (CID 155554239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).