[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate

C₁₇H₂₀O₄S — CID 142685942

About [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate

[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate (PubChem CID 142685942) has the molecular formula C₁₇H₂₀O₄S and a molecular weight of 320.41 g/mol. Its IUPAC name is [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate.

Molecular Properties

• Compound Name: [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate
• PubChem CID: 142685942
• Molecular Formula: C₁₇H₂₀O₄S
• Molecular Weight: 320.41 g/mol
• Exact Mass: 320.11
• IUPAC Name: [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate
• SMILES: Cc1ccc(O)c(C(CCOS(C)(=O)=O)c2ccccc2)c1
• InChI: InChI=1S/C17H20O4S/c1-13-8-9-17(18)16(12-13)15(10-11-21-22(2,19)20)14-6-4-3-5-7-14/h3-9,12,15,18H,10-11H2,1-2H3
• InChIKey: FIUQHAJKPJXNIH-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.41
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate?

The IUPAC name of [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate (CID 142685942) is [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate.

What is the SMILES notation for [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate?

The canonical SMILES for [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate is Cc1ccc(O)c(C(CCOS(C)(=O)=O)c2ccccc2)c1.

What is the InChIKey of [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate?

The InChIKey is FIUQHAJKPJXNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-13-8-9-17(18)16(12-13)15(10-11-21-22(2,19)20)14-6-4-3-5-7-14/h3-9,12,15,18H,10-11H2,1-2H3.

What are the key properties of [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate?

[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate has a molecular weight of 320.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate is sourced from PubChem (CID 142685942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142685942 — identifiers, structure, computed properties (public domain)

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