disodium;3-[2,4-dinaphthalen-1-yl-5-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate

C32H28Na2O8S2 — CID 102495313

About disodium;3-[2,4-dinaphthalen-1-yl-5-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate

disodium;3-[2,4-dinaphthalen-1-yl-5-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate (PubChem CID 102495313) has the molecular formula C32H28Na2O8S2 and a molecular weight of 650.68 g/mol. Its IUPAC name is disodium;3-[2,4-dinaphthalen-1-yl-5-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate.

Molecular Properties

• Compound Name: disodium;3-[2,4-dinaphthalen-1-yl-5-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate
• PubChem CID: 102495313
• Molecular Formula: C32H28Na2O8S2
• Molecular Weight: 650.68 g/mol
• Exact Mass: 650.10
• IUPAC Name: disodium;3-[2,4-dinaphthalen-1-yl-5-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate
• SMILES: O=S(=O)([O-])CCCOc1cc(OCCCS(=O)(=O)[O-])c(-c2cccc3ccccc23)cc1-c1cccc2ccccc12.[Na+].[Na+]
• InChI: InChI=1S/C32H30O8S2.2Na/c33-41(34,35)19-7-17-39-31-22-32(40-18-8-20-42(36,37)38)30(28-16-6-12-24-10-2-4-14-26(24)28)21-29(31)27-15-5-11-23-9-1-3-13-25(23)27;;/h1-6,9-16,21-22H,7-8,17-20H2,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
• InChIKey: SOLKBOULNYUOQE-UHFFFAOYSA-L
• XLogP: -0.04
• TPSA: 132.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.68
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 disodium;3-[2,4-dinaphthalen-1-yl-5-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate?

The IUPAC name of disodium;3-[2,4-dinaphthalen-1-yl-5-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate (CID 102495313) is disodium;3-[2,4-dinaphthalen-1-yl-5-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate.

What is the SMILES notation for disodium;3-[2,4-dinaphthalen-1-yl-5-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate?

The canonical SMILES for disodium;3-[2,4-dinaphthalen-1-yl-5-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate is O=S(=O)([O-])CCCOc1cc(OCCCS(=O)(=O)[O-])c(-c2cccc3ccccc23)cc1-c1cccc2ccccc12.[Na+].[Na+].

What is the InChIKey of disodium;3-[2,4-dinaphthalen-1-yl-5-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate?

The InChIKey is SOLKBOULNYUOQE-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H30O8S2.2Na/c33-41(34,35)19-7-17-39-31-22-32(40-18-8-20-42(36,37)38)30(28-16-6-12-24-10-2-4-14-26(24)28)21-29(31)27-15-5-11-23-9-1-3-13-25(23)27;;/h1-6,9-16,21-22H,7-8,17-20H2,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2.

What are the key properties of disodium;3-[2,4-dinaphthalen-1-yl-5-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate?

disodium;3-[2,4-dinaphthalen-1-yl-5-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate has a molecular weight of 650.68 g/mol, XLogP of -0.04, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;3-[2,4-dinaphthalen-1-yl-5-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate is sourced from PubChem (CID 102495313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).