5-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-4-oxopentane-1-sulfonic acid

C21H24Br2O6S — CID 161036666

About 5-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-4-oxopentane-1-sulfonic acid

5-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-4-oxopentane-1-sulfonic acid (PubChem CID 161036666) has the molecular formula C21H24Br2O6S and a molecular weight of 564.29 g/mol. Its IUPAC name is 5-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-4-oxopentane-1-sulfonic acid.

Molecular Properties

• Compound Name: 5-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-4-oxopentane-1-sulfonic acid
• PubChem CID: 161036666
• Molecular Formula: C21H24Br2O6S
• Molecular Weight: 564.29 g/mol
• Exact Mass: 561.97
• IUPAC Name: 5-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-4-oxopentane-1-sulfonic acid
• SMILES: CC(C)c1cc(Cc2c(Br)cc(OCC(=O)CCCS(=O)(=O)O)cc2Br)ccc1O
• InChI: InChI=1S/C21H24Br2O6S/c1-13(2)17-8-14(5-6-21(17)25)9-18-19(22)10-16(11-20(18)23)29-12-15(24)4-3-7-30(26,27)28/h5-6,8,10-11,13,25H,3-4,7,9,12H2,1-2H3,(H,26,27,28)
• InChIKey: UAIMBJHNGFQDOH-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.29
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-4-oxopentane-1-sulfonic acid?

The IUPAC name of 5-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-4-oxopentane-1-sulfonic acid (CID 161036666) is 5-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-4-oxopentane-1-sulfonic acid.

What is the SMILES notation for 5-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-4-oxopentane-1-sulfonic acid?

The canonical SMILES for 5-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-4-oxopentane-1-sulfonic acid is CC(C)c1cc(Cc2c(Br)cc(OCC(=O)CCCS(=O)(=O)O)cc2Br)ccc1O.

What is the InChIKey of 5-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-4-oxopentane-1-sulfonic acid?

The InChIKey is UAIMBJHNGFQDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Br2O6S/c1-13(2)17-8-14(5-6-21(17)25)9-18-19(22)10-16(11-20(18)23)29-12-15(24)4-3-7-30(26,27)28/h5-6,8,10-11,13,25H,3-4,7,9,12H2,1-2H3,(H,26,27,28).

What are the key properties of 5-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-4-oxopentane-1-sulfonic acid?

5-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-4-oxopentane-1-sulfonic acid has a molecular weight of 564.29 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-4-oxopentane-1-sulfonic acid is sourced from PubChem (CID 161036666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).