2-[[2-[[2,2-bis(decoxymethyl)-3-sulfopropoxy]methyl]-2-(decoxymethyl)-3-sulfooxypropoxy]methyl]-3-decoxy-2-(decoxymethyl)propane-1-sulfonic acid

C65H132O17S3 — CID 122392738

About 2-[[2-[[2,2-bis(decoxymethyl)-3-sulfopropoxy]methyl]-2-(decoxymethyl)-3-sulfooxypropoxy]methyl]-3-decoxy-2-(decoxymethyl)propane-1-sulfonic acid

2-[[2-[[2,2-bis(decoxymethyl)-3-sulfopropoxy]methyl]-2-(decoxymethyl)-3-sulfooxypropoxy]methyl]-3-decoxy-2-(decoxymethyl)propane-1-sulfonic acid (PubChem CID 122392738) has the molecular formula C65H132O17S3 and a molecular weight of 1281.95 g/mol. Its IUPAC name is 2-[[2-[[2,2-bis(decoxymethyl)-3-sulfopropoxy]methyl]-2-(decoxymethyl)-3-sulfooxypropoxy]methyl]-3-decoxy-2-(decoxymethyl)propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2,2-bis(decoxymethyl)-3-sulfopropoxy]methyl]-2-(decoxymethyl)-3-sulfooxypropoxy]methyl]-3-decoxy-2-(decoxymethyl)propane-1-sulfonic acid
• PubChem CID: 122392738
• Molecular Formula: C65H132O17S3
• Molecular Weight: 1281.95 g/mol
• Exact Mass: 1280.86
• IUPAC Name: 2-[[2-[[2,2-bis(decoxymethyl)-3-sulfopropoxy]methyl]-2-(decoxymethyl)-3-sulfooxypropoxy]methyl]-3-decoxy-2-(decoxymethyl)propane-1-sulfonic acid
• SMILES: CCCCCCCCCCOCC(COCC(COCCCCCCCCCC)(COCCCCCCCCCC)CS(=O)(=O)O)(COCC(COCCCCCCCCCC)(COCCCCCCCCCC)CS(=O)(=O)O)COS(=O)(=O)O
• InChI: InChI=1S/C65H132O17S3/c1-6-11-16-21-26-31-36-41-46-75-51-63(60-82-85(72,73)74,52-80-58-64(61-83(66,67)68,54-76-47-42-37-32-27-22-17-12-7-2)55-77-48-43-38-33-28-23-18-13-8-3)53-81-59-65(62-84(69,70)71,56-78-49-44-39-34-29-24-19-14-9-4)57-79-50-45-40-35-30-25-20-15-10-5/h6-62H2,1-5H3,(H,66,67,68)(H,69,70,71)(H,72,73,74)
• InChIKey: IVAPPJLNKYTVNA-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 70
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.95
LogP ≤ 5	16.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2,2-bis(decoxymethyl)-3-sulfopropoxy]methyl]-2-(decoxymethyl)-3-sulfooxypropoxy]methyl]-3-decoxy-2-(decoxymethyl)propane-1-sulfonic acid?

The IUPAC name of 2-[[2-[[2,2-bis(decoxymethyl)-3-sulfopropoxy]methyl]-2-(decoxymethyl)-3-sulfooxypropoxy]methyl]-3-decoxy-2-(decoxymethyl)propane-1-sulfonic acid (CID 122392738) is 2-[[2-[[2,2-bis(decoxymethyl)-3-sulfopropoxy]methyl]-2-(decoxymethyl)-3-sulfooxypropoxy]methyl]-3-decoxy-2-(decoxymethyl)propane-1-sulfonic acid.

What is the SMILES notation for 2-[[2-[[2,2-bis(decoxymethyl)-3-sulfopropoxy]methyl]-2-(decoxymethyl)-3-sulfooxypropoxy]methyl]-3-decoxy-2-(decoxymethyl)propane-1-sulfonic acid?

The canonical SMILES for 2-[[2-[[2,2-bis(decoxymethyl)-3-sulfopropoxy]methyl]-2-(decoxymethyl)-3-sulfooxypropoxy]methyl]-3-decoxy-2-(decoxymethyl)propane-1-sulfonic acid is CCCCCCCCCCOCC(COCC(COCCCCCCCCCC)(COCCCCCCCCCC)CS(=O)(=O)O)(COCC(COCCCCCCCCCC)(COCCCCCCCCCC)CS(=O)(=O)O)COS(=O)(=O)O.

What is the InChIKey of 2-[[2-[[2,2-bis(decoxymethyl)-3-sulfopropoxy]methyl]-2-(decoxymethyl)-3-sulfooxypropoxy]methyl]-3-decoxy-2-(decoxymethyl)propane-1-sulfonic acid?

The InChIKey is IVAPPJLNKYTVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H132O17S3/c1-6-11-16-21-26-31-36-41-46-75-51-63(60-82-85(72,73)74,52-80-58-64(61-83(66,67)68,54-76-47-42-37-32-27-22-17-12-7-2)55-77-48-43-38-33-28-23-18-13-8-3)53-81-59-65(62-84(69,70)71,56-78-49-44-39-34-29-24-19-14-9-4)57-79-50-45-40-35-30-25-20-15-10-5/h6-62H2,1-5H3,(H,66,67,68)(H,69,70,71)(H,72,73,74).

What are the key properties of 2-[[2-[[2,2-bis(decoxymethyl)-3-sulfopropoxy]methyl]-2-(decoxymethyl)-3-sulfooxypropoxy]methyl]-3-decoxy-2-(decoxymethyl)propane-1-sulfonic acid?

2-[[2-[[2,2-bis(decoxymethyl)-3-sulfopropoxy]methyl]-2-(decoxymethyl)-3-sulfooxypropoxy]methyl]-3-decoxy-2-(decoxymethyl)propane-1-sulfonic acid has a molecular weight of 1281.95 g/mol, XLogP of 16.36, 70 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2,2-bis(decoxymethyl)-3-sulfopropoxy]methyl]-2-(decoxymethyl)-3-sulfooxypropoxy]methyl]-3-decoxy-2-(decoxymethyl)propane-1-sulfonic acid is sourced from PubChem (CID 122392738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).