[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate

C33H37FO7S2 — CID 54688470

About [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate (PubChem CID 54688470) has the molecular formula C33H37FO7S2 and a molecular weight of 628.78 g/mol. Its IUPAC name is [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate.

Molecular Properties

• Compound Name: [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate
• PubChem CID: 54688470
• Molecular Formula: C33H37FO7S2
• Molecular Weight: 628.78 g/mol
• Exact Mass: 628.20
• IUPAC Name: [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate
• SMILES: Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C33H37FO7S2/c1-20(2)33(16-15-22-7-11-24(35)12-8-22)19-27(36)30(31(37)40-33)42-29-17-21(3)28(18-26(29)32(4,5)6)41-43(38,39)25-13-9-23(34)10-14-25/h7-14,17-18,20,35-36H,15-16,19H2,1-6H3
• InChIKey: LLXDQORTDWGKGP-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.78
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate?

The IUPAC name of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate (CID 54688470) is [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate.

What is the SMILES notation for [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate?

The canonical SMILES for [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate is Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate?

The InChIKey is LLXDQORTDWGKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FO7S2/c1-20(2)33(16-15-22-7-11-24(35)12-8-22)19-27(36)30(31(37)40-33)42-29-17-21(3)28(18-26(29)32(4,5)6)41-43(38,39)25-13-9-23(34)10-14-25/h7-14,17-18,20,35-36H,15-16,19H2,1-6H3.

What are the key properties of [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate?

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate has a molecular weight of 628.78 g/mol, XLogP of 7.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 54688470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).