[2-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate

C29H31NO9S — CID 167087229

About [2-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate

[2-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 167087229) has the molecular formula C29H31NO9S and a molecular weight of 569.63 g/mol. Its IUPAC name is [2-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
• PubChem CID: 167087229
• Molecular Formula: C29H31NO9S
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.17
• IUPAC Name: [2-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
• SMILES: C=CCc1cc(S(=O)(=O)c2ccc(OC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C)c(CC=C)c2)ccc1O
• InChI: InChI=1S/C29H31NO9S/c1-6-10-20-16-22(12-14-24(20)31)40(35,36)23-13-15-25(21(17-23)11-7-2)39-28(34)30-29(5,18-37-26(32)8-3)19-38-27(33)9-4/h6-9,12-17,31H,1-4,10-11,18-19H2,5H3,(H,30,34)
• InChIKey: KYTIMXIGBKBEMP-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 145.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?

The IUPAC name of [2-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate (CID 167087229) is [2-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate.

What is the SMILES notation for [2-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?

The canonical SMILES for [2-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate is C=CCc1cc(S(=O)(=O)c2ccc(OC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C)c(CC=C)c2)ccc1O.

What is the InChIKey of [2-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?

The InChIKey is KYTIMXIGBKBEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO9S/c1-6-10-20-16-22(12-14-24(20)31)40(35,36)23-13-15-25(21(17-23)11-7-2)39-28(34)30-29(5,18-37-26(32)8-3)19-38-27(33)9-4/h6-9,12-17,31H,1-4,10-11,18-19H2,5H3,(H,30,34).

What are the key properties of [2-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?

[2-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 569.63 g/mol, XLogP of 3.99, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 167087229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).