[3-(2-amino-2-phenylethyl)phenyl] methanesulfonate

C₁₅H₁₇NO₃S — CID 25032930

About [3-(2-amino-2-phenylethyl)phenyl] methanesulfonate

[3-(2-amino-2-phenylethyl)phenyl] methanesulfonate (PubChem CID 25032930) has the molecular formula C₁₅H₁₇NO₃S and a molecular weight of 291.37 g/mol. Its IUPAC name is [3-(2-amino-2-phenylethyl)phenyl] methanesulfonate.

Molecular Properties

• Compound Name: [3-(2-amino-2-phenylethyl)phenyl] methanesulfonate
• PubChem CID: 25032930
• Molecular Formula: C₁₅H₁₇NO₃S
• Molecular Weight: 291.37 g/mol
• Exact Mass: 291.09
• IUPAC Name: [3-(2-amino-2-phenylethyl)phenyl] methanesulfonate
• SMILES: CS(=O)(=O)Oc1cccc(CC(N)c2ccccc2)c1
• InChI: InChI=1S/C15H17NO3S/c1-20(17,18)19-14-9-5-6-12(10-14)11-15(16)13-7-3-2-4-8-13/h2-10,15H,11,16H2,1H3
• InChIKey: VKBPMURBIRLBPN-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 69.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.37
LogP ≤ 5	2.27
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-amino-2-phenylethyl)phenyl] methanesulfonate?

The IUPAC name of [3-(2-amino-2-phenylethyl)phenyl] methanesulfonate (CID 25032930) is [3-(2-amino-2-phenylethyl)phenyl] methanesulfonate.

What is the SMILES notation for [3-(2-amino-2-phenylethyl)phenyl] methanesulfonate?

The canonical SMILES for [3-(2-amino-2-phenylethyl)phenyl] methanesulfonate is CS(=O)(=O)Oc1cccc(CC(N)c2ccccc2)c1.

What is the InChIKey of [3-(2-amino-2-phenylethyl)phenyl] methanesulfonate?

The InChIKey is VKBPMURBIRLBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-20(17,18)19-14-9-5-6-12(10-14)11-15(16)13-7-3-2-4-8-13/h2-10,15H,11,16H2,1H3.

What are the key properties of [3-(2-amino-2-phenylethyl)phenyl] methanesulfonate?

[3-(2-amino-2-phenylethyl)phenyl] methanesulfonate has a molecular weight of 291.37 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-amino-2-phenylethyl)phenyl] methanesulfonate is sourced from PubChem (CID 25032930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 25032930 — identifiers, structure, computed properties (public domain)

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