1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid

C₁₂H₁₅NO₄S — CID 22342320

About 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid

1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid (PubChem CID 22342320) has the molecular formula C₁₂H₁₅NO₄S and a molecular weight of 269.32 g/mol. Its IUPAC name is 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid.

Molecular Properties

• Compound Name: 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid
• PubChem CID: 22342320
• Molecular Formula: C₁₂H₁₅NO₄S
• Molecular Weight: 269.32 g/mol
• Exact Mass: 269.07
• IUPAC Name: 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid
• SMILES: C=CC(=O)NCC(c1ccccc1C)S(=O)(=O)O
• InChI: InChI=1S/C12H15NO4S/c1-3-12(14)13-8-11(18(15,16)17)10-7-5-4-6-9(10)2/h3-7,11H,1,8H2,2H3,(H,13,14)(H,15,16,17)
• InChIKey: MXLHNDMCGSDIBN-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 83.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	269.32
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid?

The IUPAC name of 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid (CID 22342320) is 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid.

What is the SMILES notation for 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid?

The canonical SMILES for 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid is C=CC(=O)NCC(c1ccccc1C)S(=O)(=O)O.

What is the InChIKey of 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid?

The InChIKey is MXLHNDMCGSDIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-3-12(14)13-8-11(18(15,16)17)10-7-5-4-6-9(10)2/h3-7,11H,1,8H2,2H3,(H,13,14)(H,15,16,17).

What are the key properties of 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid?

1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid has a molecular weight of 269.32 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylphenyl)-2-(prop-2-enoylamino)ethanesulfonic acid is sourced from PubChem (CID 22342320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 22342320 — identifiers, structure, computed properties (public domain)

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