CID 173016081

C₁₄H₁₀Na₂O₆S₂ — CID 173016081

About CID 173016081

CID 173016081 (PubChem CID 173016081) has the molecular formula C₁₄H₁₀Na₂O₆S₂ and a molecular weight of 384.34 g/mol.

Molecular Properties

• Compound Name: CID 173016081
• PubChem CID: 173016081
• Molecular Formula: C₁₄H₁₀Na₂O₆S₂
• Molecular Weight: 384.34 g/mol
• Exact Mass: 383.97
• IUPAC Name: —
• SMILES: O=S(=O)(O)c1ccc2cc3ccccc3cc2c1S(=O)(=O)O.[Na].[Na]
• InChI: InChI=1S/C14H10O6S2.2Na/c15-21(16,17)13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)22(18,19)20;;/h1-8H,(H,15,16,17)(H,18,19,20)
• InChIKey: BPFTUXXLPCDSKZ-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.34
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 173016081?

The IUPAC name of CID 173016081 (CID 173016081) is not available.

What is the SMILES notation for CID 173016081?

The canonical SMILES for CID 173016081 is O=S(=O)(O)c1ccc2cc3ccccc3cc2c1S(=O)(=O)O.[Na].[Na].

What is the InChIKey of CID 173016081?

The InChIKey is BPFTUXXLPCDSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O6S2.2Na/c15-21(16,17)13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)22(18,19)20;;/h1-8H,(H,15,16,17)(H,18,19,20);;.

What are the key properties of CID 173016081?

CID 173016081 has a molecular weight of 384.34 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 173016081 is sourced from PubChem (CID 173016081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 173016081 — identifiers, structure, computed properties (public domain)

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