3-[3-butoxy-4-[2-(3-butylsulfonyloxy-2-methoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid

C28H38O9S — CID 173096407

About 3-[3-butoxy-4-[2-(3-butylsulfonyloxy-2-methoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid

3-[3-butoxy-4-[2-(3-butylsulfonyloxy-2-methoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid (PubChem CID 173096407) has the molecular formula C28H38O9S and a molecular weight of 550.67 g/mol. Its IUPAC name is 3-[3-butoxy-4-[2-(3-butylsulfonyloxy-2-methoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[3-butoxy-4-[2-(3-butylsulfonyloxy-2-methoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
• PubChem CID: 173096407
• Molecular Formula: C28H38O9S
• Molecular Weight: 550.67 g/mol
• Exact Mass: 550.22
• IUPAC Name: 3-[3-butoxy-4-[2-(3-butylsulfonyloxy-2-methoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
• SMILES: CCCCOc1cc(C=C(OCC)C(=O)O)ccc1OCCc1cccc(OS(=O)(=O)CCCC)c1OC
• InChI: InChI=1S/C28H38O9S/c1-5-8-16-35-25-19-21(20-26(28(29)30)34-7-3)13-14-23(25)36-17-15-22-11-10-12-24(27(22)33-4)37-38(31,32)18-9-6-2/h10-14,19-20H,5-9,15-18H2,1-4H3,(H,29,30)
• InChIKey: HYSILSZPIYTFFR-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.67
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-butoxy-4-[2-(3-butylsulfonyloxy-2-methoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid?

The IUPAC name of 3-[3-butoxy-4-[2-(3-butylsulfonyloxy-2-methoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid (CID 173096407) is 3-[3-butoxy-4-[2-(3-butylsulfonyloxy-2-methoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid.

What is the SMILES notation for 3-[3-butoxy-4-[2-(3-butylsulfonyloxy-2-methoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid?

The canonical SMILES for 3-[3-butoxy-4-[2-(3-butylsulfonyloxy-2-methoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid is CCCCOc1cc(C=C(OCC)C(=O)O)ccc1OCCc1cccc(OS(=O)(=O)CCCC)c1OC.

What is the InChIKey of 3-[3-butoxy-4-[2-(3-butylsulfonyloxy-2-methoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid?

The InChIKey is HYSILSZPIYTFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O9S/c1-5-8-16-35-25-19-21(20-26(28(29)30)34-7-3)13-14-23(25)36-17-15-22-11-10-12-24(27(22)33-4)37-38(31,32)18-9-6-2/h10-14,19-20H,5-9,15-18H2,1-4H3,(H,29,30).

What are the key properties of 3-[3-butoxy-4-[2-(3-butylsulfonyloxy-2-methoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid?

3-[3-butoxy-4-[2-(3-butylsulfonyloxy-2-methoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid has a molecular weight of 550.67 g/mol, XLogP of 5.47, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-butoxy-4-[2-(3-butylsulfonyloxy-2-methoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid is sourced from PubChem (CID 173096407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).