2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl methanesulfinate

C27H37NO7S — CID 130215393

About 2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl methanesulfinate

2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl methanesulfinate (PubChem CID 130215393) has the molecular formula C27H37NO7S and a molecular weight of 519.66 g/mol. Its IUPAC name is 2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl methanesulfinate.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl methanesulfinate
• PubChem CID: 130215393
• Molecular Formula: C27H37NO7S
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.23
• IUPAC Name: 2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl methanesulfinate
• SMILES: CN(C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc(OCCOCCOCCOS(C)=O)cc2)cc1
• InChI: InChI=1S/C27H37NO7S/c1-27(2,3)35-26(29)28(4)24-12-8-22(9-13-24)6-7-23-10-14-25(15-11-23)33-20-18-31-16-17-32-19-21-34-36(5)30/h6-15H,16-21H2,1-5H3/b7-6+
• InChIKey: BGNGEDMPUSNRGZ-VOTSOKGWSA-N
• XLogP: 4.95
• TPSA: 83.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.66
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl methanesulfinate?

The IUPAC name of 2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl methanesulfinate (CID 130215393) is 2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl methanesulfinate.

What is the SMILES notation for 2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl methanesulfinate?

The canonical SMILES for 2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl methanesulfinate is CN(C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc(OCCOCCOCCOS(C)=O)cc2)cc1.

What is the InChIKey of 2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl methanesulfinate?

The InChIKey is BGNGEDMPUSNRGZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H37NO7S/c1-27(2,3)35-26(29)28(4)24-12-8-22(9-13-24)6-7-23-10-14-25(15-11-23)33-20-18-31-16-17-32-19-21-34-36(5)30/h6-15H,16-21H2,1-5H3/b7-6+.

What are the key properties of 2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl methanesulfinate?

2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl methanesulfinate has a molecular weight of 519.66 g/mol, XLogP of 4.95, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl methanesulfinate is sourced from PubChem (CID 130215393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).