1-[1-[1-[1-[1-[1-(4-nonylphenoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl hydrogen sulfite

C33H60O9S — CID 175684773

About 1-[1-[1-[1-[1-[1-(4-nonylphenoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl hydrogen sulfite

1-[1-[1-[1-[1-[1-(4-nonylphenoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl hydrogen sulfite (PubChem CID 175684773) has the molecular formula C33H60O9S and a molecular weight of 632.90 g/mol. Its IUPAC name is 1-[1-[1-[1-[1-[1-(4-nonylphenoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl hydrogen sulfite.

Molecular Properties

• Compound Name: 1-[1-[1-[1-[1-[1-(4-nonylphenoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl hydrogen sulfite
• PubChem CID: 175684773
• Molecular Formula: C33H60O9S
• Molecular Weight: 632.90 g/mol
• Exact Mass: 632.40
• IUPAC Name: 1-[1-[1-[1-[1-[1-(4-nonylphenoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl hydrogen sulfite
• SMILES: CCCCCCCCCc1ccc(OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OS(=O)O)cc1
• InChI: InChI=1S/C33H60O9S/c1-8-9-10-11-12-13-14-15-32-16-18-33(19-17-32)41-24-30(6)39-22-28(4)37-20-26(2)36-21-27(3)38-23-29(5)40-25-31(7)42-43(34)35/h16-19,26-31H,8-15,20-25H2,1-7H3,(H,34,35)
• InChIKey: FPDZQFWLRADBDG-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.90
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[1-[1-[1-(4-nonylphenoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl hydrogen sulfite?

The IUPAC name of 1-[1-[1-[1-[1-[1-(4-nonylphenoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl hydrogen sulfite (CID 175684773) is 1-[1-[1-[1-[1-[1-(4-nonylphenoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl hydrogen sulfite.

What is the SMILES notation for 1-[1-[1-[1-[1-[1-(4-nonylphenoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl hydrogen sulfite?

The canonical SMILES for 1-[1-[1-[1-[1-[1-(4-nonylphenoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl hydrogen sulfite is CCCCCCCCCc1ccc(OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OS(=O)O)cc1.

What is the InChIKey of 1-[1-[1-[1-[1-[1-(4-nonylphenoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl hydrogen sulfite?

The InChIKey is FPDZQFWLRADBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60O9S/c1-8-9-10-11-12-13-14-15-32-16-18-33(19-17-32)41-24-30(6)39-22-28(4)37-20-26(2)36-21-27(3)38-23-29(5)40-25-31(7)42-43(34)35/h16-19,26-31H,8-15,20-25H2,1-7H3,(H,34,35).

What are the key properties of 1-[1-[1-[1-[1-[1-(4-nonylphenoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl hydrogen sulfite?

1-[1-[1-[1-[1-[1-(4-nonylphenoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl hydrogen sulfite has a molecular weight of 632.90 g/mol, XLogP of 6.93, 28 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[1-[1-[1-(4-nonylphenoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl hydrogen sulfite is sourced from PubChem (CID 175684773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).