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

C31H36O7S3 — CID 54688472

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] thiophene-2-sulfonate

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] thiophene-2-sulfonate (PubChem CID 54688472) has the molecular formula C31H36O7S3 and a molecular weight of 616.82 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] thiophene-2-sulfonate.

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] thiophene-2-sulfonate
• PubChem CID: 54688472
• Molecular Formula: C31H36O7S3
• Molecular Weight: 616.82 g/mol
• Exact Mass: 616.16
• 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] thiophene-2-sulfonate
• SMILES: Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cccs1
• InChI: InChI=1S/C31H36O7S3/c1-19(2)31(14-13-21-9-11-22(32)12-10-21)18-24(33)28(29(34)37-31)40-26-16-20(3)25(17-23(26)30(4,5)6)38-41(35,36)27-8-7-15-39-27/h7-12,15-17,19,32-33H,13-14,18H2,1-6H3
• InChIKey: FEMYACDEOODXJH-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.82
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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] thiophene-2-sulfonate?

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] thiophene-2-sulfonate (CID 54688472) 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] thiophene-2-sulfonate.

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] thiophene-2-sulfonate?

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] thiophene-2-sulfonate is Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cccs1.

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] thiophene-2-sulfonate?

The InChIKey is FEMYACDEOODXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O7S3/c1-19(2)31(14-13-21-9-11-22(32)12-10-21)18-24(33)28(29(34)37-31)40-26-16-20(3)25(17-23(26)30(4,5)6)38-41(35,36)27-8-7-15-39-27/h7-12,15-17,19,32-33H,13-14,18H2,1-6H3.

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] thiophene-2-sulfonate?

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] thiophene-2-sulfonate has a molecular weight of 616.82 g/mol, XLogP of 7.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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] thiophene-2-sulfonate is sourced from PubChem (CID 54688472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).