disodium;3-[1-[2-(3-sulfonatopropoxy)naphthalen-1-yl]naphthalen-2-yl]oxypropane-1-sulfonate

C26H24Na2O8S2 — CID 101449610

About disodium;3-[1-[2-(3-sulfonatopropoxy)naphthalen-1-yl]naphthalen-2-yl]oxypropane-1-sulfonate

disodium;3-[1-[2-(3-sulfonatopropoxy)naphthalen-1-yl]naphthalen-2-yl]oxypropane-1-sulfonate (PubChem CID 101449610) has the molecular formula C26H24Na2O8S2 and a molecular weight of 574.58 g/mol. Its IUPAC name is disodium;3-[1-[2-(3-sulfonatopropoxy)naphthalen-1-yl]naphthalen-2-yl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: disodium;3-[1-[2-(3-sulfonatopropoxy)naphthalen-1-yl]naphthalen-2-yl]oxypropane-1-sulfonate
• PubChem CID: 101449610
• Molecular Formula: C26H24Na2O8S2
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.07
• IUPAC Name: disodium;3-[1-[2-(3-sulfonatopropoxy)naphthalen-1-yl]naphthalen-2-yl]oxypropane-1-sulfonate
• SMILES: O=S(=O)([O-])CCCOc1ccc2ccccc2c1-c1c(OCCCS(=O)(=O)[O-])ccc2ccccc12.[Na+].[Na+]
• InChI: InChI=1S/C26H26O8S2.2Na/c27-35(28,29)17-5-15-33-23-13-11-19-7-1-3-9-21(19)25(23)26-22-10-4-2-8-20(22)12-14-24(26)34-16-6-18-36(30,31)32;;/h1-4,7-14H,5-6,15-18H2,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2
• InChIKey: ACCCBKDFRSMBMO-UHFFFAOYSA-L
• XLogP: -1.70
• TPSA: 132.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	-1.70
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-[1-[2-(3-sulfonatopropoxy)naphthalen-1-yl]naphthalen-2-yl]oxypropane-1-sulfonate?

The IUPAC name of disodium;3-[1-[2-(3-sulfonatopropoxy)naphthalen-1-yl]naphthalen-2-yl]oxypropane-1-sulfonate (CID 101449610) is disodium;3-[1-[2-(3-sulfonatopropoxy)naphthalen-1-yl]naphthalen-2-yl]oxypropane-1-sulfonate.

What is the SMILES notation for disodium;3-[1-[2-(3-sulfonatopropoxy)naphthalen-1-yl]naphthalen-2-yl]oxypropane-1-sulfonate?

The canonical SMILES for disodium;3-[1-[2-(3-sulfonatopropoxy)naphthalen-1-yl]naphthalen-2-yl]oxypropane-1-sulfonate is O=S(=O)([O-])CCCOc1ccc2ccccc2c1-c1c(OCCCS(=O)(=O)[O-])ccc2ccccc12.[Na+].[Na+].

What is the InChIKey of disodium;3-[1-[2-(3-sulfonatopropoxy)naphthalen-1-yl]naphthalen-2-yl]oxypropane-1-sulfonate?

The InChIKey is ACCCBKDFRSMBMO-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H26O8S2.2Na/c27-35(28,29)17-5-15-33-23-13-11-19-7-1-3-9-21(19)25(23)26-22-10-4-2-8-20(22)12-14-24(26)34-16-6-18-36(30,31)32;;/h1-4,7-14H,5-6,15-18H2,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2.

What are the key properties of disodium;3-[1-[2-(3-sulfonatopropoxy)naphthalen-1-yl]naphthalen-2-yl]oxypropane-1-sulfonate?

disodium;3-[1-[2-(3-sulfonatopropoxy)naphthalen-1-yl]naphthalen-2-yl]oxypropane-1-sulfonate has a molecular weight of 574.58 g/mol, XLogP of -1.70, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;3-[1-[2-(3-sulfonatopropoxy)naphthalen-1-yl]naphthalen-2-yl]oxypropane-1-sulfonate is sourced from PubChem (CID 101449610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).